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Search term: SCBIBGUJSMHIAI-LHIIQLEZSA-K (Found by InChIKey (full match))
ChemSpider 2D Image | 1-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-alpha-D-ribofuranosyl)-D-ribitol | C30H42N6O16P

1-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribitol

  • Molecular FormulaC30H42N6O16P
  • Average mass773.661 Da
  • Monoisotopic mass773.241150 Da
  • ChemSpider ID26331035

  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribitol [ACD/IUPAC Name]
1-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-1-desoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribitol [German] [ACD/IUPAC Name]
1-[4-({(1R)-1-[(6S,7S)-2-Amino-7-méthyl-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl]éthyl}amino)phényl]-1-désoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-[4-[[(1R)-1-[(6S,7S)-2-amino-3,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl]ethyl]amino]phenyl]-1-deoxy-5-O-[5-O-[[(1S)-1,3-dicarboxypropoxy]hydroxyphosphinyl]-α-D-ribofuranosyl]-, ion(3-) [ACD/Index Name]
1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-α-D-ribofuranosyl]-D-ribitol
5,6,7,8-Tetrahydromethanopterin
5,6,7,8-tetrahydromethanopterin trianion
5,6,7,8-tetrahydromethanopterin(3-)
  • Miscellaneous

    • Chemical Class:

      Trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. ChEBI CHEBI:58103

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 14
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -4.72
ACD/LogD (pH 5.5): -8.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 372 Å2
Polarizability:
Surface Tension:
Molar Volume:

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