ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadecyl)sulfanyl]ethyl}amino)propyl]amino}but yl dihydrogen diphosphate | C36H64N7O17P3S

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadecyl)sulfanyl]ethyl}amino)propyl]amino}but yl dihydrogen diphosphate

  • Molecular FormulaC36H64N7O17P3S
  • Average mass991.916 Da
  • Monoisotopic mass991.329224 Da
  • ChemSpider ID395913

  • 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 (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadecyl)sulfanyl]ethyl}amino)propyl]amino}but 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-(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadecyl)sulfanyl]ethyl}amino)propyl]amino}but yldihydrogendiphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(R)-hydroxy[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(2-oxopentadecyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen 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 (3S)-3-hydroxy-2,2-diméthyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadécyl)sulf anyl]éthyl}amino)propyl]amino}butyle [French] [ACD/IUPAC Name]
NHM
S-(2-OXO)PENTADECYLCOA

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 227.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 90.2±0.5 10-24cm3
Surface Tension: 71.6±7.0 dyne/cm
Molar Volume: 633.4±7.0 cm3

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