ChemSpider 2D Image | 5'-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(1-~14~C)Ethanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) | C2214CH38N7O17P3S

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

  • Molecular FormulaC2214CH38N7O17P3S
  • Average mass811.563 Da
  • Monoisotopic mass811.129028 Da
  • ChemSpider ID34980985

  • 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,4Z)-4-{[(3Z)-3-({2-[(1-14C)Ethanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin3'-(dihydrogenph osphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(1-14C)Ethanoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(1-14C)Éthanoylsulfanyl]éthyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine-3'-(dihydrogèn e phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[(1-oxoethyl-1-14C)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
[14C]acetylCoA
[14C]-acetylCoA
[¹⁴C]acetylCoA
{[(2R,3S,4R,5R)-2-({[({[(3R)-3-{[2-({2-[(1-14C)acetylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
{[(2R,3S,4R,5R)-2-({[({[(3R)-3-{[2-({2-[(1-�4C)acetylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
4332-37-0 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 167.6±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: 66.4±0.5 10-24cm3
Surface Tension: 98.7±7.0 dyne/cm
Molar Volume: 425.3±7.0 cm3

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