ChemSpider 2D Image | 4-Chlorophenacyl-Coenzyme A | C29H41ClN7O17P3S

4-Chlorophenacyl-Coenzyme A

  • Molecular FormulaC29H41ClN7O17P3S
  • Average mass920.112 Da
  • Monoisotopic mass919.118103 Da
  • ChemSpider ID25056414

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-4-({3-[(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dim ethyl-4-oxobutyl dihydrogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-4-({3-[(2-{[2-(4-chlorphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dime thyl-4-oxobutyldihydrogendiphosphat [German] [ACD/IUPAC Name]
4-Chlorophenacyl-Coenzyme A
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[2-(4-chlorophenyl)-2-oxoethyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen pho sphate) [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (3R)-4-({3-[(2-{[2-(4-chlorophényl)-2-oxoéthyl]sulfanyl}éthyl)amino]-3-o xopropyl}amino)-3-hydroxy-2,2-diméthyl-4-oxobutyle [French] [ACD/IUPAC Name]
01A

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: 1.714
Molar Refractivity: 197.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -1.77
ACD/LogD (pH 5.5): -8.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 78.3±0.5 10-24cm3
Surface Tension: 91.1±7.0 dyne/cm
Molar Volume: 502.9±7.0 cm3

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