Found 1 result

Search term: JUPXOEIJARYGJE-JHOKLZQASA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1R,2R,3S,4R,5S)-4-{6-[(3-Bromobenzyl)amino]-2-chloro-9H-purin-9-yl}bicyclo[3.1.0]hexane-2,3-diol | C18H17BrClN5O2

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

  • Molecular FormulaC18H17BrClN5O2
  • Average mass450.717 Da
  • Monoisotopic mass449.025421 Da
  • ChemSpider ID24705627

  • 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-{6-[(3-Brombenzyl)amino]-2-chlor-9H-purin-9-yl}bicyclo[3.1.0]hexan-2,3-diol [German] [ACD/IUPAC Name]
(1R,2R,3S,4R,5S)-4-{6-[(3-Bromobenzyl)amino]-2-chloro-9H-purin-9-yl}bicyclo[3.1.0]hexane-2,3-diol [ACD/IUPAC Name]
(1R,2R,3S,4R,5S)-4-{6-[(3-Bromobenzyl)amino]-2-chloro-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-[6-[[(3-bromophenyl)methyl]amino]-2-chloro-9H-purin-9-yl]-, (1R,2R,3S,4R,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490606/

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

Density: 2.0±0.1 g/cm3
Boiling Point: 633.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.8±34.3 °C
Index of Refraction: 1.873
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.61
ACD/KOC (pH 5.5): 1163.07
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.61
ACD/KOC (pH 7.4): 1163.08
Polar Surface Area: 96 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 78.6±7.0 dyne/cm
Molar Volume: 225.8±7.0 cm3

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