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-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}amino)prop yl]amino}butyl dihydrogen diphosphate | C24H37F3N7O17P3S

[(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-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}amino)prop yl]amino}butyl dihydrogen diphosphate

  • Molecular FormulaC24H37F3N7O17P3S
  • Average mass877.569 Da
  • Monoisotopic mass877.113159 Da
  • ChemSpider ID396058

  • 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-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}amino)prop yl]amino}butyl 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-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,3,3-trifluor-2-oxopropyl)sulfanyl]ethyl}amino)propy l]amino}butyldihydrogendiphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(3,3,3-trifluoro-2-oxopropyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrog en 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-2,2-diméthyl-4-oxo-4-{[3-oxo-3-({2-[(3,3,3-trifluoro-2-ox opropyl)sulfanyl]éthyl}amino)propyl]amino}butyle [French] [ACD/IUPAC Name]
COF
TRIFLUOROACETONYL COENZYME A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 172.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.56
ACD/LogD (pH 5.5): -9.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 89.4±7.0 dyne/cm
Molar Volume: 456.0±7.0 cm3

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