ChemSpider 2D Image | 8-[(3,4-Dichlorobenzyl)amino]adenosine | C17H18Cl2N6O4

8-[(3,4-Dichlorobenzyl)amino]adenosine

  • Molecular FormulaC17H18Cl2N6O4
  • Average mass441.269 Da
  • Monoisotopic mass440.076660 Da
  • ChemSpider ID23337032

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
8-[(3,4-Dichlorbenzyl)amino]adenosin [German] [ACD/IUPAC Name]
8-[(3,4-Dichlorobenzyl)amino]adenosine [ACD/IUPAC Name]
8-[(3,4-Dichlorobenzyl)amino]adénosine [French] [ACD/IUPAC Name]
Adenosine, 8-[[(3,4-dichlorophenyl)methyl]amino]- [ACD/Index Name]
(2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4S,5R)-2-[6-Amino-8-(3,4-dichlorobenzylamino)purin-9-yl]-5-hydroxymethyltetrahydrofuran- 3,4-diol
3BK
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516357/

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

Density: 1.9±0.1 g/cm3
Boiling Point: 780.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 426.0±35.7 °C
Index of Refraction: 1.814
Molar Refractivity: 101.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.25
ACD/KOC (pH 5.5): 105.56
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 138.17
Polar Surface Area: 152 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 80.8±7.0 dyne/cm
Molar Volume: 235.4±7.0 cm3

Click to predict properties on the Chemicalize site


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