ChemSpider 2D Image | Phenacyl Coenzyme A | C29H42N7O17P3S

Phenacyl Coenzyme A

  • Molecular FormulaC29H42N7O17P3S
  • Average mass885.667 Da
  • Monoisotopic mass885.157043 Da
  • ChemSpider ID35033344
  • 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)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}amino)propyl]amino }butyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}amino)propyl]amino }butyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(2-oxo-2-phenylethyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosp hate) [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)-3-hydroxy-2,2-diméthyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxo-2-phényléthyl) sulfanyl]éthyl}amino)propyl]amino}butyle (non-preferred name) [French] [ACD/IUPAC Name]
Phenacyl Coenzyme A
0FQ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 192.9±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.46
ACD/LogD (pH 5.5): -9.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 91.0±7.0 dyne/cm
Molar Volume: 493.7±7.0 cm3

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