ChemSpider 2D Image | (1R,2R,3S,4R,5S)-4-{2-Chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}bicyclo[3.1.0]hexane-2,3-diol | C18H17ClIN5O2

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

  • Molecular FormulaC18H17ClIN5O2
  • Average mass497.717 Da
  • Monoisotopic mass497.011536 Da
  • ChemSpider ID24705546

  • 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-iodbenzyl)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-iodobenzyl)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-iodobenzyl)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-iodophenyl)methyl]amino]-9H-purin-9-yl]-, (1R,2R,3S,4R,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490605/

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

Density: 2.2±0.1 g/cm3
Boiling Point: 647.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.1±34.3 °C
Index of Refraction: 1.906
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.55
ACD/KOC (pH 5.5): 1629.13
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.55
ACD/KOC (pH 7.4): 1629.14
Polar Surface Area: 96 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 80.6±7.0 dyne/cm
Molar Volume: 230.8±7.0 cm3

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