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Search term: PEVZKILCBDEOBT-CITAKDKDSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-3-methyl-1-oxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen pho sphate), ion(4-) | C26H40N7O18P3S

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

  • Molecular FormulaC26H40N7O18P3S
  • Average mass863.620 Da
  • Monoisotopic mass863.138550 Da
  • ChemSpider ID26332759

  • 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-hydroxy-3-methyl-1-oxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen pho sphate), ion(4-) [ACD/Index Name]
3-hydroxy-3-methylbutanoyl-CoA (4-)
3-hydroxy-3-methylbutanoyl-CoA(4-)
3-hydroxy-3-methylbutyryl-CoA (4-)
3-hydroxy-3-methylbutyryl-CoA(4-)
3-hydroxyisovaleryl coenzyme A(4-)
3-Hydroxyisovaleryl-CoA
3-hydroxyisovaleryl-CoA (4-)
3-hydroxyisovaleryl-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. ChEBI CHEBI:62555

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: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.83
ACD/LogD (pH 5.5): -10.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.99
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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