Found 1 result

Search term: XYJPSQPVCBNZHT-RNTOLYROSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2R)-2,6,10,14-tetramethyl-1-oxopentadecyl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(d ihydrogen phosphate), ion(4-) | C40H68N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2R)-2,6,10,14-tetramethyl-1-oxopentadecyl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(d ihydrogen phosphate), ion(4-)

  • Molecular FormulaC40H68N7O17P3S
  • Average mass1043.993 Da
  • Monoisotopic mass1043.362671 Da
  • ChemSpider ID30786263

  • Charge - Charge

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2R)-2,6,10,14-tetramethyl-1-oxopentadecyl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(d ihydrogen phosphate), ion(4-) [ACD/Index Name]
(2R)-pristanoyl-CoA
(2R)-pristanoyl-CoA(4-)
(2R)-pristanoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2R)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      A multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3 ChEBI CHEBI:77275

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: 24
#H bond donors: 10
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 4.40
ACD/LogD (pH 5.5): -4.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

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