ChemSpider 2D Image | 9-[(1S,3R,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(~2~H_2_)methylenecyclopentyl]-2-imino(8-~13~C,7-~15~N)-1,2,3,9-tetrahydro-6H-purin-6-one | C1113CH13D2N415NO3

9-[(1S,3R,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(2H2)methylenecyclopentyl]-2-imino(8-13C,7-15N)-1,2,3,9-tetrahydro-6H-purin-6-one

  • Molecular FormulaC1113CH13D2N415NO3
  • Average mass281.278 Da
  • Monoisotopic mass281.130432 Da
  • ChemSpider ID60599213

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

6H-Purin-6-one-8-13C-7-15N, 1,2,3,9-tetrahydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-(methylene-d2)cyclopentyl]-2-imino- [ACD/Index Name]
9-[(1S,3R,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(2H2)methylencyclopentyl]-2-imino(8-13C,7-15N)-1,2,3,9-tetrahydro-6H-purin-6-on [German] [ACD/IUPAC Name]
9-[(1S,3R,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(2H2)methylenecyclopentyl]-2-imino(8-13C,7-15N)-1,2,3,9-tetrahydro-6H-purin-6-one [ACD/IUPAC Name]
9-[(1S,3R,4S)-4-Hydroxy-3-(hydroxyméthyl)-2-(2H2)méthylènecyclopentyl]-2-imino(8-13C,7-15N)-1,2,3,9-tétrahydro-6H-purin-6-one [French] [ACD/IUPAC Name]
142217-69-4 [RN]
entecavir [INN] [JAN] [USAN] [Wiki]

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: 1.837
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 84.2±7.0 dyne/cm
Molar Volume: 153.0±7.0 cm3

Click to predict properties on the Chemicalize site


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