ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[3-[(3aS,4S,7aS)-octahydro-7a-methyl-1,5-dioxo-1H-inden-4-yl]-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phos phinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C34H48N7O19P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[3-[(3aS,4S,7aS)-octahydro-7a-methyl-1,5-dioxo-1H-inden-4-yl]-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phos phinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC34H48N7O19P3S
  • Average mass983.769 Da
  • Monoisotopic mass983.196045 Da
  • ChemSpider ID31150548

  • Charge - Charge

    defined stereocentres - 8 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-[[3-[[2-[[3-[(3aS,4S,7aS)-octahydro-7a-methyl-1,5-dioxo-1H-inden-4-yl]-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phos phinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3. ChEBI CHEBI:78357

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: 26
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -10.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 464 Å2
Polarizability:
Surface Tension:
Molar Volume:

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