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-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobut yl dihydrogen diphosphate | C28H42N7O17P3S

[(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-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobut yl dihydrogen diphosphate

  • Molecular FormulaC28H42N7O17P3S
  • Average mass873.656 Da
  • Monoisotopic mass873.157043 Da
  • ChemSpider ID394188

  • 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-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobut yl 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-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobut yldihydrogendiphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(4-hydroxyphenyl)methyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen p hosphate) [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-[(4-hydroxybenzyl)sulfanyl]éthyl}amino)-3-oxopr opyl]amino}-2,2-diméthyl-4-oxobutyle [French] [ACD/IUPAC Name]
4CA
4-HYDROXYBENZYL 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: 1.718
Molar Refractivity: 188.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.29
ACD/LogD (pH 5.5): -9.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 422 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 93.7±7.0 dyne/cm
Molar Volume: 477.7±7.0 cm3

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