ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2-amino-5-oxo-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(di hydrogen phosphate), ion(4-) | C28H39N8O18P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2-amino-5-oxo-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(di hydrogen phosphate), ion(4-)

  • Molecular FormulaC28H39N8O18P3S
  • Average mass900.641 Da
  • Monoisotopic mass900.133789 Da
  • ChemSpider ID26331162

  • 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-[[(2-amino-5-oxo-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(di hydrogen phosphate), ion(4-) [ACD/Index Name]
2-amino-5-oxocyclohex-1-enecarbonyl-CoA
2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. ChEBI CHEBI:58410

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: 12
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.83
ACD/LogD (pH 5.5): -9.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 473 Å2
Polarizability:
Surface Tension:
Molar Volume:

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