ChemSpider 2D Image | [(2R,3R,4S,5S)-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-[(2-oxoundecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name) | C32H56N7O17P3S

[(2R,3R,4S,5S)-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-[(2-oxoundecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC32H56N7O17P3S
  • Average mass935.810 Da
  • Monoisotopic mass935.266602 Da
  • ChemSpider ID35034477

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3R,4S,5S)-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-[(2-oxoundecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
[(2R,3R,4S,5S)-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-[(2-oxoundecyl)sulfanyl]ethyl}amino)propyl]amino}butyld ihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[(S)-hydroxy[[(R)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(2-oxoundecyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-α- D-lyxofuranosyl]- [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3R,4S,5S)-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-[(2-oxoundécyl)sulfany l]éthyl}amino)propyl]amino}butyle (non-preferred name) [French] [ACD/IUPAC Name]

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: 1.655
Molar Refractivity: 209.1±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -6.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 82.9±0.5 10-24cm3
Surface Tension: 77.3±7.0 dyne/cm
Molar Volume: 569.4±7.0 cm3

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