ChemSpider 2D Image | 5'-O-[({[(3R)-4-({3-[(2-{[2-(~14~C)Carboxy(1-~14~C)propanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dih ydrogen phosphate) | C2314C2H40N7O19P3S

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

  • Molecular FormulaC2314C2H40N7O19P3S
  • Average mass871.592 Da
  • Monoisotopic mass871.137756 Da
  • ChemSpider ID57268010

  • defined stereocentres - 5 of 6 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-(14C)Carboxy(1-14C)propanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosin3'-(dihyd
 rogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[({[(3R)-4-({3-[(2-{[2-(14C)Carboxy(1-14C)propanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dih
 ydrogen phosphate) [ACD/IUPAC Name]
5'-O-[({[(3R)-4-({3-[(2-{[2-(14C)Carboxy(1-14C)propanoyl]sulfanyl}éthyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-diméthylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adénosine-3'-(dih
 ydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[2-(carboxy-14C)-1-oxopropyl-1-14C]thio]ethyl]imino]-3-hydroxypropyl]imino]-3,4-dihydroxy-2,2-dimethylbutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihy 
drogen phosphate) [ACD/Index Name]
DL-2 [1,3-14C]-METHYLMALONYL COENZYME A

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: 1.720
Molar Refractivity: 178.5±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: 70.8±0.5 10-24cm3
Surface Tension: 100.2±7.0 dyne/cm
Molar Volume: 451.8±7.0 cm3

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