ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ), ion(4-) | C26H38N7O18P3S

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

  • Molecular FormulaC26H38N7O18P3S
  • Average mass861.604 Da
  • Monoisotopic mass861.122864 Da
  • ChemSpider ID26330711

  • 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-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ), ion(4-) [ACD/Index Name]
2-methyl-3-acetoacetyl-CoA
2-methyl-3-oxobutanoyl-CoA
2-methylacetoacetyl coenzyme A
2-methylacetoacetyl-CoA
2-methylacetoacetyl-CoA tetraanion
2-methylacetoacetyl-CoA(4-)
2-methylacetoacetyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57335

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: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.78
ACD/LogD (pH 5.5): -10.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.19
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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