ChemSpider 2D Image | {5-[6-(Butyrylamino)-9H-purin-9-yl]-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl}methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (no n-preferred name) | C25H42N7O17P3S

{5-[6-(Butyrylamino)-9H-purin-9-yl]-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl}methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (no n-preferred name)

  • Molecular FormulaC25H42N7O17P3S
  • Average mass837.624 Da
  • Monoisotopic mass837.157043 Da
  • ChemSpider ID3718837

More details:

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

{5-[6-(Butyrylamino)-9H-purin-9-yl]-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl}methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (no n-preferred name) [ACD/IUPAC Name]
{5-[6-(Butyrylamino)-9H-purin-9-yl]-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl}methyl-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyldihydrogendiphosphat (non-p referred name) [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphonopentofuranosyl]-N-(1-oxobutyl)- [ACD/Index Name]
Dihydrogénodiphosphate de {5-[6-(butyrylamino)-9H-purin-9-yl]-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl}méthyle et de 3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-sulfanyléthyl)amino]propyl}amino )butyle [French] [ACD/IUPAC Name]

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: 1.699
Molar Refractivity: 177.4±0.5 cm3
#H bond acceptors: 24
#H bond donors: 9
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.94
ACD/LogD (pH 5.5): -9.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 88.6±7.0 dyne/cm
Molar Volume: 459.5±7.0 cm3

Click to predict properties on the Chemicalize site


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