ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(6-hydroxy-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr ogen phosphate), ion(4-) | C28H40N7O18P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(6-hydroxy-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr ogen phosphate), ion(4-)

  • Molecular FormulaC28H40N7O18P3S
  • Average mass887.642 Da
  • Monoisotopic mass887.138550 Da
  • ChemSpider ID26330734

  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(6-hydroxy-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr ogen phosphate), ion(4-) [ACD/Index Name]
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
6-hydroxycyclohex-1-ene-1-carbonyl-CoA
6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-)
6-hydroxycyclohex-1-enecarbonyl-CoA
  • Miscellaneous

    • Chemical Class:

      Tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57361

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: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.33
ACD/LogD (pH 5.5): -10.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability:
Surface Tension:
Molar Volume:

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