ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxybenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion( 4-) | C28H36N7O18P3S

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

  • Molecular FormulaC28H36N7O18P3S
  • Average mass883.610 Da
  • Monoisotopic mass883.107239 Da
  • ChemSpider ID26330717

  • 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-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxybenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion( 4-) [ACD/Index Name]
3-hydroxybenzoyl-CoA
3-hydroxybenzoyl-CoA tetraanion
3-hydroxybenzoyl-CoA(4-)
3-hydroxybenzoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57342

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: -2.74
ACD/LogD (pH 5.5): -9.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.54
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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