ChemSpider 2D Image | 5'-O-(4-Cyanobenzyl)-8-[(6-quinolinylmethyl)amino]adenosine | C28H26N8O4

5'-O-(4-Cyanobenzyl)-8-[(6-quinolinylmethyl)amino]adenosine

  • Molecular FormulaC28H26N8O4
  • Average mass538.557 Da
  • Monoisotopic mass538.207703 Da
  • ChemSpider ID23336353

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
5'-O-(4-Cyanobenzyl)-8-[(6-quinoléinylméthyl)amino]adénosine [French] [ACD/IUPAC Name]
5'-O-(4-Cyanobenzyl)-8-[(6-quinolinylmethyl)amino]adenosine [ACD/IUPAC Name]
8-[(6-Chinolinylmethyl)amino]-5'-O-(4-cyanbenzyl)adenosin [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(4-cyanophenyl)methyl]-8-[(6-quinolinylmethyl)amino]- [ACD/Index Name]
3GO
4-((2R,3S,4R,5R)-5-{6-Amino-8-[(quinolin-6-ylmethyl)-amino]-purin-9-yl}-3,4-dihydroxytetrahydrofuran- 2-ylmethoxymethyl)-benzonitrile
5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462871/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 894.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.1±3.0 kJ/mol
Flash Point: 494.5±37.1 °C
Index of Refraction: 1.768
Molar Refractivity: 143.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 21.19
ACD/KOC (pH 5.5): 268.57
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.73
ACD/KOC (pH 7.4): 440.08
Polar Surface Area: 177 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 346.9±7.0 cm3

Click to predict properties on the Chemicalize site


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