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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:01:16 UTC

Update Date

2021-09-14 15:38:59 UTC

HMDB ID

HMDB0060418

Secondary Accession Numbers

HMDB60418

Metabolite Identification

Common Name

6-Thioxanthine 5'-monophosphate

Description

6-Thioxanthine 5'-monophosphate, also known as TXMP, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 6-Thioxanthine 5'-monophosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. 6-Thioxanthine 5'-monophosphate exists in all living organisms, ranging from bacteria to humans. It is a thiopurine. 6-Thioxanthine 5'-monophosphate is a metabolite of mercaptopurine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060418
     RDKit          3D
6-Thioxanthine 5'-monophosphate
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.5481    0.7882    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    1.6204    0.3166 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5477    1.9777   -1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    3.0093    1.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.6492    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -0.0487   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.9578   -0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2598   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3254   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8258   -0.9261    0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.7656    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.0886    0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.1985    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.3351    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.1967    1.1418 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    2.4920    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    2.5534   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    3.7980   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.4637   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.2844    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -2.2018    0.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1601   -3.5277    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.9124    0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2240   -3.0954    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.9443   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.6220    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.6987   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.5949   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -1.5318   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.8720   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -2.8385    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.4325    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.5865    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.9275    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -3.6009   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -1.4923    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -3.4759   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  6
  9 30  1  6
 11 31  1  0
 15 32  1  0
 18 33  1  0
 21 34  1  1
 22 35  1  0
 23 36  1  1
 24 37  1  0
M  END

  Mrv0541 05161318012D          

 24 26  0  0  0  0            999 V2000
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -3.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -3.8642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
  9 14  1  1  0  0  0
  5 15  1  6  0  0  0
  6 16  1  6  0  0  0
 17 10  1  0  0  0  0
 21  1  1  0  0  0  0
 22  3  1  0  0  0  0
 22  9  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060418

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
WMRIOGFRJLQENF-UUOKFMHZSA-N

> <FORMULA>
C10H13N4O8PS

> <MOLECULAR_WEIGHT>
380.271

> <EXACT_MASS>
380.019170614

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.57403345833681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.1718077030818392

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.221082115433358

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2615582188151362

> <JCHEM_PKA_STRONGEST_BASIC>
0.13514222695397726

> <JCHEM_POLAR_SURFACE_AREA>
180.27999999999997

> <JCHEM_REFRACTIVITY>
79.3048

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
TXMP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060418
     RDKit          3D
6-Thioxanthine 5'-monophosphate
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.5481    0.7882    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    1.6204    0.3166 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5477    1.9777   -1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    3.0093    1.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.6492    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -0.0487   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.9578   -0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2598   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3254   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8258   -0.9261    0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.7656    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.0886    0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.1985    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.3351    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.1967    1.1418 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    2.4920    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    2.5534   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    3.7980   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.4637   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.2844    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -2.2018    0.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1601   -3.5277    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.9124    0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2240   -3.0954    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.9443   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.6220    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.6987   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.5949   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -1.5318   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.8720   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -2.8385    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.4325    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.5865    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.9275    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -3.6009   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -1.4923    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -3.4759   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  6
  9 30  1  6
 11 31  1  0
 15 32  1  0
 18 33  1  0
 21 34  1  1
 22 35  1  0
 23 36  1  1
 24 37  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.353  -8.119   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.012  -5.967   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.202  -8.459   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.861  -6.308   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -6.107  -7.213   0.000  0.00  0.00           P+0
HETATM   24  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1    3   21                                                       
CONECT    2   11   14                                                       
CONECT    3    1    5   22                                                  
CONECT    4    7    8   11                                                  
CONECT    5    3    6   15                                                  
CONECT    6    5    9   16                                                  
CONECT    7    4   12   14                                                  
CONECT    8    4   13   24                                                  
CONECT    9    6   14   22                                                  
CONECT   10   12   13   17                                                  
CONECT   11    2    4                                                       
CONECT   12    7   10                                                       
CONECT   13    8   10                                                       
CONECT   14    2    7    9                                                  
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17   10                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21    1   23                                                       
CONECT   22    3    9                                                       
CONECT   23   18   19   20   21                                             
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0060418
HETATM    1  O1  UNL     1      -5.548   0.788   0.759  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.352   1.620   0.317  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.548   1.978  -1.320  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.184   3.009   1.250  1.00  0.00           O  
HETATM    5  O4  UNL     1      -2.980   0.649   0.535  1.00  0.00           O  
HETATM    6  C1  UNL     1      -2.774  -0.049  -0.633  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.576  -0.958  -0.574  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.392  -0.260  -0.328  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.505  -1.325  -0.230  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.826  -0.926   0.121  1.00  0.00           N  
HETATM   11  C4  UNL     1       2.775  -1.766   0.564  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.916  -1.089   0.811  1.00  0.00           N  
HETATM   13  C5  UNL     1       3.700   0.199   0.524  1.00  0.00           C  
HETATM   14  C6  UNL     1       4.495   1.335   0.584  1.00  0.00           C  
HETATM   15  S1  UNL     1       6.182   1.197   1.142  1.00  0.00           S  
HETATM   16  N3  UNL     1       3.931   2.492   0.209  1.00  0.00           N  
HETATM   17  C7  UNL     1       2.651   2.553  -0.207  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.141   3.798  -0.580  1.00  0.00           O  
HETATM   19  N4  UNL     1       1.863   1.464  -0.272  1.00  0.00           N  
HETATM   20  C8  UNL     1       2.373   0.284   0.089  1.00  0.00           C  
HETATM   21  C9  UNL     1      -0.143  -2.202   0.814  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.160  -3.528   0.503  1.00  0.00           O  
HETATM   23  C10 UNL     1      -1.622  -1.912   0.583  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.224  -3.095   0.166  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.490   2.944  -1.489  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.575   3.622   0.757  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.663  -0.699  -0.792  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.695   0.595  -1.520  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.423  -1.532  -1.495  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.442  -1.872  -1.208  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.694  -2.839   0.720  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.049   1.433   0.058  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.425   4.587   0.004  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.170  -1.928   1.844  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.585  -3.601  -0.409  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.081  -1.492   1.492  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.613  -3.476  -0.539  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   25
CONECT    4   26
CONECT    5    6
CONECT    6    7   27   28
CONECT    7    8   23   29
CONECT    8    9
CONECT    9   10   21   30
CONECT   10   11   20
CONECT   11   12   12   31
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   33
CONECT   19   20   20
CONECT   21   22   23   34
CONECT   22   35
CONECT   23   24   36
CONECT   24   37
END

HMDB0060418
     RDKit          3D
6-Thioxanthine 5'-monophosphate
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.5481    0.7882    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    1.6204    0.3166 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5477    1.9777   -1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    3.0093    1.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.6492    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -0.0487   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.9578   -0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2598   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.3254   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8258   -0.9261    0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.7656    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.0886    0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.1985    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.3351    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.1967    1.1418 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    2.4920    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    2.5534   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    3.7980   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.4637   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.2844    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -2.2018    0.8137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1601   -3.5277    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.9124    0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2240   -3.0954    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.9443   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.6220    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.6987   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.5949   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -1.5318   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.8720   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -2.8385    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490    1.4325    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.5865    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.9275    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -3.6009   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -1.4923    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -3.4759   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  6
  9 30  1  6
 11 31  1  0
 15 32  1  0
 18 33  1  0
 21 34  1  1
 22 35  1  0
 23 36  1  1
 24 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Thioxanthine 5'-monophosphoric acid	Generator
TXMP	HMDB
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonate	Generator
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulphanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonate	Generator
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulphanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid	Generator

Chemical Formula

C₁₀H₁₃N₄O₈PS

Average Molecular Weight

380.271

Monoisotopic Molecular Weight

380.019170614

IUPAC Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

TXMP

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S

InChI Identifier

InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

InChI Key

WMRIOGFRJLQENF-UUOKFMHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
Fluorohydrin
Halohydrin
Lactam
Secondary alcohol
Urea
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organic oxygen compound
Organohalogen compound
Alkyl halide
Organic nitrogen compound
Alkyl fluoride
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060418)

Organ

Liver (HMDB: HMDB0060418)
Kidney (HMDB: HMDB0060418)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060418)

Source

Endogenous

Endogenous (HMDB: HMDB0060418)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.58 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.26	ChemAxon
pKa (Strongest Basic)	0.14	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	180.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.3 m³·mol⁻¹	ChemAxon
Polarizability	32.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.147	31661259
DarkChem	[M-H]-	173.02	31661259
DeepCCS	[M+H]+	162.695	30932474
DeepCCS	[M-H]-	160.3	30932474
DeepCCS	[M-2H]-	194.174	30932474
DeepCCS	[M+Na]+	168.723	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Thioxanthine 5'-monophosphate	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S	4292.8	Standard polar	33892256
6-Thioxanthine 5'-monophosphate	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S	2249.8	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S	3552.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Thioxanthine 5'-monophosphate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O	3463.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3458.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2=N1	3373.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@H](O)[C@@H]1O	3533.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TMS,isomer #5	C[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3308.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3343.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3534.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@H](O)[C@@H]1O	3361.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3407.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O	3506.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O	3226.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #5	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3334.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3506.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3214.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #8	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3411.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TMS,isomer #9	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2=N1	3220.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3281.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3488.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3258.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #12	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3415.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #13	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3252.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3330.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3391.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3125.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3447.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3149.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O	3487.3	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O	3265.8	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #8	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3390.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TMS,isomer #9	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3117.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3363.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3142.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	4180.7	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3252.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3395.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	4174.6	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #11	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3271.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #11	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3399.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #11	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4361.3	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3105.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3462.0	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	4804.6	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3394.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3137.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	4080.9	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3223.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3385.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	4524.9	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3441.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3162.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	4005.2	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3210.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3385.6	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	4383.5	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O	3254.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O	3392.8	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O	4135.8	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #8	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3396.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #8	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3159.3	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #8	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	4097.8	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #9	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3216.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #9	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3387.8	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TMS,isomer #9	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	4549.5	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3351.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3106.6	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3947.7	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3220.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3315.0	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	4237.9	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3270.8	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	3306.4	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1	4028.8	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3241.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3323.6	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C	3918.9	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #5	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3269.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #5	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	3310.7	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,5TMS,isomer #5	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N1	4068.0	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,6TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3292.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,6TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3248.6	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,6TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3864.9	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O	3696.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3684.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2=N1	3598.3	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@H](O)[C@@H]1O	3774.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3582.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	3756.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3966.8	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@H](O)[C@@H]1O	3815.3	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3835.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O	3938.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O	3701.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3748.3	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3928.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	3695.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3831.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2=N1	3649.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3859.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	4040.8	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	3894.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3970.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	3883.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3951.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	3947.8	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	3780.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4005.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3777.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O	4054.3	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O	3903.4	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3937.2	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3772.3	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4058.7	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3852.2	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4417.0	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4065.6	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4070.3	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4391.3	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4061.1	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4055.7	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N1	4496.3	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3921.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4167.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4762.3	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4090.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	3799.8	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4350.5	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4031.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4107.2	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N1	4571.7	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4132.9	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3843.6	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4305.1	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4000.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4108.2	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	4506.0	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O	4067.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O	4063.8	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)[C@@H]1O	4356.9	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4088.5	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3826.9	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4363.8	Standard polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4029.0	Semi standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4112.3	Standard non polar	33892256
6-Thioxanthine 5'-monophosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4592.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioxanthine 5'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9523000000-dffd65f6f9b3f395e35c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioxanthine 5'-monophosphate GC-MS (3 TMS) - 70eV, Positive	splash10-000t-9212160000-031cbb74e46c2fc16fe9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioxanthine 5'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 10V, Positive-QTOF	splash10-014i-0913000000-adaace6ec0bd7f94e285	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 20V, Positive-QTOF	splash10-014i-0900000000-52fd42080cdb25cd93dd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 40V, Positive-QTOF	splash10-066r-3900000000-eb97706814e439831e37	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 10V, Negative-QTOF	splash10-004i-6519000000-94c1850c377ed5317ef3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 20V, Negative-QTOF	splash10-00or-9500000000-fc4a0474cb0cb72455fb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 40V, Negative-QTOF	splash10-004i-9100000000-7b543cc08d4af0099288	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 10V, Positive-QTOF	splash10-014i-0900000000-2870a5bd2fd65359daef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 20V, Positive-QTOF	splash10-014i-0900000000-1577bcb618390843e5b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 40V, Positive-QTOF	splash10-014r-0900000000-dc85333c42ebb2825f93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 10V, Negative-QTOF	splash10-004i-2009000000-35ced596d1ccd4f9c222	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthine 5'-monophosphate 40V, Negative-QTOF	splash10-004i-9201000000-3dd3fe3560204f828519	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16618

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081384

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. GMP synthase [glutamine-hydrolyzing]

General function:: Involved in catalytic activity
Specific function:: Involved in the de novo synthesis of guanine nucleotides which are not only essential for DNA and RNA synthesis, but also provide GTP, which is involved in a number of cellular processes important for cell division.
Gene Name:: GMPS
Uniprot ID:: P49915
Molecular weight:: 76714.79

Reactions

6-Thioxanthine 5'-monophosphate + Adenosine triphosphate + Glutamine + Water → 6-Thioguanosine monophosphate + Adenosine monophosphate + Pyrophosphate + Glutamic acid	details

Enzyme Details

2. Inosine-5'-monophosphate dehydrogenase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth. Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism. It may also have a role in the development of malignancy and the growth progression of some tumors.
Gene Name:: IMPDH2
Uniprot ID:: P12268
Molecular weight:: 55804.495

Reactions

6-Thioinosine-5'-monophosphate + NAD + Water → 6-Thioxanthine 5'-monophosphate + NADH + Hydrogen Ion	details

Enzyme Details

3. Inosine-5'-monophosphate dehydrogenase 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth. Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism. It may also have a role in the development of malignancy and the growth progression of some tumors.
Gene Name:: IMPDH1
Uniprot ID:: P20839
Molecular weight:: 63252.24

Reactions

6-Thioinosine-5'-monophosphate + NAD + Water → 6-Thioxanthine 5'-monophosphate + NADH + Hydrogen Ion	details

Showing metabocard for 6-Thioxanthine 5'-monophosphate (HMDB0060418)

MOL for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

3D MOL for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

3D SDF for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

3D-SDF for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

PDB for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

3D PDB for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

SMILES for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

INCHI for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

Structure for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

3D Structure for HMDB0060418 (6-Thioxanthine 5'-monophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions