ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C23H34N7O17P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC23H34N7O17P3S
  • Average mass805.541 Da
  • Monoisotopic mass805.096680 Da
  • ChemSpider ID26330682

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)
ac-S-CoA
ac-CoA
AcCoA(4-)
acetyl coenzyme-A
acetyl-S-CoA
Acetyl-CoA [Wiki]
acetyl-CoA tetraanion
acetyl-CoA(4-)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8468140 [DBID]
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. ChEBI CHEBI:57288

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: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.89
ACD/LogD (pH 5.5): -10.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.18
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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