ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(1,3-dioxododecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion( 4-) | C33H52N7O18P3S

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

  • Molecular FormulaC33H52N7O18P3S
  • Average mass959.791 Da
  • Monoisotopic mass959.232422 Da
  • ChemSpider ID26332792

  • 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-[(1,3-dioxododecyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion( 4-) [ACD/Index Name]
3-ketododecanoyl-CoA
3-Oxododecanoyl-CoA
3-oxododecanoyl-CoA(4-)
3-oxolauroyl-CoA
3-oxolauroyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. ChEBI CHEBI:62615

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: 10
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -6.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability:
Surface Tension:
Molar Volume:

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