ChemSpider 2D Image | 2,4-Dihydroxyphenacyl Coenzyme A | C29H42N7O19P3S

2,4-Dihydroxyphenacyl Coenzyme A

  • Molecular FormulaC29H42N7O19P3S
  • Average mass917.666 Da
  • Monoisotopic mass917.146912 Da
  • ChemSpider ID35036029
  • 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-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2, 2-dimethyl-4-oxobutyl 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)-4-({3-[(2-{[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2, 2-dimethyl-4-oxobutyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
2,4-Dihydroxyphenacyl Coenzyme A
Adenosine, 5'-O-[(S)-[[(S)-[(3R)-4-[[3-[[2-[[2-(2,4-dihydroxyphenyl)-2-oxoethyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(d ihydrogen phosphate) [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-(2,4-dihydroxyphényl)-2-oxoéthyl]sulfanyl}éthyl)amino ]-3-oxopropyl}amino)-3-hydroxy-2,2-diméthyl-4-oxobutyle (non-preferred name) [French] [ACD/IUPAC Name]
HFQ

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 194.6±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.39
ACD/LogD (pH 5.5): -9.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability: 77.1±0.5 10-24cm3
Surface Tension: 98.2±7.0 dyne/cm
Molar Volume: 488.1±7.0 cm3

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