ChemSpider 2D Image | 5'-O-[({[(3R)-4-{[3-({2-[(1-~14~C)Butanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) | C2414CH42N7O17P3S

5'-O-[({[(3R)-4-{[3-({2-[(1-14C)Butanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)

  • Molecular FormulaC2414CH42N7O17P3S
  • Average mass839.617 Da
  • Monoisotopic mass839.160339 Da
  • ChemSpider ID57268738

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

5'-O-[({[(3R)-4-{[3-({2-[(1-14C)Butanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[({[(3R)-4-{[3-({2-[(1-14C)Butanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[({[(3R)-4-{[3-({2-[(1-14C)Butanoylsulfanyl]éthyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-diméthylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adénosine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-3,4-dihydroxy-4-[[3-hydroxy-3-[[2-[(1-oxobutyl-1-14C)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
BUTYRYL COENZYME A[BUTYRYL-1-14C]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 176.8±0.5 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 92.4±7.0 dyne/cm
Molar Volume: 457.4±7.0 cm3

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