ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1-oxo-2-propen-1-yl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phos phate), ion(4-) | C25H36N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1-oxo-2-propen-1-yl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phos phate), ion(4-)

  • Molecular FormulaC25H36N7O17P3S
  • Average mass831.578 Da
  • Monoisotopic mass831.112305 Da
  • ChemSpider ID26332734

  • 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-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1-oxo-2-propen-1-yl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phos phate), ion(4-) [ACD/Index Name]
(2E)-2-methylpropenoyl-CoA
2-Methylprop-2-enoyl-CoA
2-methylprop-2-enoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
Methacrylyl-CoA [Wiki]
methacrylyl-CoA(4-)
Methacrylyl-coenzyme A
methylacrylyl-CoA
  • Miscellaneous

    • Chemical Class:

      Tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. ChEBI CHEBI:62500

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: 24
#H bond donors: 10
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.99
ACD/LogD (pH 5.5): -9.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

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