ChemSpider 2D Image | (3aR,3bS,4aS,5R,5aS)-5-{2-Chloro-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl}-N,2,2-trimethyltetrahydrocyclopropa[3,4]cyclopenta[1,2-d][1,3]dioxole-3b(3aH)-carboxamide | C30H31ClN6O3

(3aR,3bS,4aS,5R,5aS)-5-{2-Chloro-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl}-N,2,2-trimethyltetrahydrocyclopropa[3,4]cyclopenta[1,2-d][1,3]dioxole-3b(3aH)-carboxamide

  • Molecular FormulaC30H31ClN6O3
  • Average mass559.058 Da
  • Monoisotopic mass558.214600 Da
  • ChemSpider ID9390158

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,3bS,4aS,5R,5aS)-5-{2-Chlor-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl}-N,2,2-trimethyltetrahydrocyclopropa[3,4]cyclopenta[1,2-d][1,3]dioxol-3b(3aH)-carboxamid [German] [ACD/IUPAC Name]
(3aR,3bS,4aS,5R,5aS)-5-{2-Chloro-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl}-N,2,2-trimethyltetrahydrocyclopropa[3,4]cyclopenta[1,2-d][1,3]dioxole-3b(3aH)-carboxamide [ACD/IUPAC Name]
(3aR,3bS,4aS,5R,5aS)-5-{2-Chloro-6-[(2,2-diphényléthyl)amino]-9H-purin-9-yl}-N,2,2-triméthyltétrahydrocyclopropa[3,4]cyclopenta[1,2-d][1,3]dioxole-3b(3aH)-carboxamide [French] [ACD/IUPAC Name]
Cyclopropa[3,4]cyclopenta[1,2-d]-1,3-dioxole-3b(3aH)-carboxamide, 5-[2-chloro-6-[(2,2-diphenylethyl)amino]-9H-purin-9-yl]tetrahydro-N,2,2-trimethyl-, (3aR,3bS,4aS,5R,5aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 150.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3379.66
ACD/KOC (pH 5.5): 11683.17
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3379.70
ACD/KOC (pH 7.4): 11683.29
Polar Surface Area: 103 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 377.1±7.0 cm3

Click to predict properties on the Chemicalize site


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