ChemSpider 2D Image | 5'-O-[({[(3R)-4-({3-[(2-{[2-Carboxy(1-~14~C)ethanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) | C2314CH38N7O19P3S

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

  • Molecular FormulaC2314CH38N7O19P3S
  • Average mass855.573 Da
  • Monoisotopic mass855.118835 Da
  • ChemSpider ID57268740

  • 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-{[2-Carboxy(1-14C)ethanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosin3'-(dihydrogenpho sphat) [German] [ACD/IUPAC Name]
5'-O-[({[(3R)-4-({3-[(2-{[2-Carboxy(1-14C)ethanoyl]sulfanyl}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-{[2-Carboxy(1-14C)éthanoyl]sulfanyl}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)-4-[[3-[[2-[(2-carboxy-1-oxoethyl-1-14C)thio]ethyl]imino]-3-hydroxypropyl]imino]-3,4-dihydroxy-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen ph osphate) [ACD/Index Name]
MALONYL COENZYME A[MALONYL-2-14C]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 174.1±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: 69.0±0.5 10-24cm3
Surface Tension: 105.1±7.0 dyne/cm
Molar Volume: 436.6±7.0 cm3

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