ChemSpider 2D Image | (1R,2R,3S,4R,5S)-4-(2-Chloro-6-{[3-(2-fluoroethoxy)benzyl]amino}-9H-purin-9-yl)bicyclo[3.1.0]hexane-2,3-diol | C20H21ClFN5O3

(1R,2R,3S,4R,5S)-4-(2-Chloro-6-{[3-(2-fluoroethoxy)benzyl]amino}-9H-purin-9-yl)bicyclo[3.1.0]hexane-2,3-diol

  • Molecular FormulaC20H21ClFN5O3
  • Average mass433.864 Da
  • Monoisotopic mass433.131683 Da
  • ChemSpider ID28503893

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,3S,4R,5S)-4-(2-Chlor-6-{[3-(2-fluorethoxy)benzyl]amino}-9H-purin-9-yl)bicyclo[3.1.0]hexan-2,3-diol [German] [ACD/IUPAC Name]
(1R,2R,3S,4R,5S)-4-(2-Chloro-6-{[3-(2-fluoroethoxy)benzyl]amino}-9H-purin-9-yl)bicyclo[3.1.0]hexane-2,3-diol [ACD/IUPAC Name]
(1R,2R,3S,4R,5S)-4-(2-Chloro-6-{[3-(2-fluoroéthoxy)benzyl]amino}-9H-purin-9-yl)bicyclo[3.1.0]hexane-2,3-diol [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-2,3-diol, 4-[2-chloro-6-[[[3-(2-fluoroethoxy)phenyl]methyl]amino]-9H-purin-9-yl]-, (1R,2R,3S,4R,5S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 639.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.4±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.93
ACD/KOC (pH 5.5): 596.29
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.93
ACD/KOC (pH 7.4): 596.30
Polar Surface Area: 105 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 254.7±7.0 cm3

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