ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(3-amino-1-oxopropyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), i nner salt, ion(3-) | C24H38N8O17P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(3-amino-1-oxopropyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), i nner salt, ion(3-)

  • Molecular FormulaC24H38N8O17P3S
  • Average mass835.590 Da
  • Monoisotopic mass835.130493 Da
  • ChemSpider ID26330735

  • 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-[(3-amino-1-oxopropyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), i nner salt, ion(3-) [ACD/Index Name]
3-aminopropionyl-CoA(3-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-azaniumylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
S-β-Ala-CoA(3-)
S-β-alanyl-CoA(3-)
β-Ala-CoA(3-)
β-alanyl-CoA
β-alanyl-CoA trianion
β-alanyl-CoA(3-)
β-alanyl-coenzyme A(3-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. ChEBI CHEBI:57362

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: 25
#H bond donors: 12
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.47
ACD/LogD (pH 5.5): -10.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 457 Å2
Polarizability:
Surface Tension:
Molar Volume:

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