ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-4-({3-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-di methyl-4-oxobutyl dihydrogen diphosphate | C29H42N7O18P3S

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-4-({3-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-di methyl-4-oxobutyl dihydrogen diphosphate

  • Molecular FormulaC29H42N7O18P3S
  • Average mass901.666 Da
  • Monoisotopic mass901.151978 Da
  • ChemSpider ID394187

  • 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-4-({3-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-di methyl-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)-3-hydroxy-4-({3-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-di methyl-4-oxobutyldihydrogendiphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[2-(4-hydroxyphenyl)-2-oxoethyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihyd rogen 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)-3-hydroxy-4-({3-[(2-{[2-(4-hydroxyphényl)-2-oxoéthyl]sulfanyl}éthyl )amino]-3-oxopropyl}amino)-2,2-diméthyl-4-oxobutyle [French] [ACD/IUPAC Name]
4CO
4-HYDROXYPHENACYL COENZYME A

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: 1.719
Molar Refractivity: 193.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.70
ACD/LogD (pH 5.5): -9.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 94.5±7.0 dyne/cm
Molar Volume: 490.9±7.0 cm3

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