ChemSpider 2D Image | 5'-Deoxy-5'-[isopropyl(3-{2-[5-(2-methyl-2-propanyl)-1H-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosine | C30H42N8O3

5'-Deoxy-5'-[isopropyl(3-{2-[5-(2-methyl-2-propanyl)-1H-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosine

  • Molecular FormulaC30H42N8O3
  • Average mass562.706 Da
  • Monoisotopic mass562.338013 Da
  • ChemSpider ID29361339

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
5'-Deoxy-5'-[isopropyl(3-{2-[5-(2-methyl-2-propanyl)-1H-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosine [ACD/IUPAC Name]
5'-Desoxy-5'-[isopropyl(3-{2-[5-(2-methyl-2-propanyl)-1H-benzimidazol-2-yl]ethyl}cyclobutyl)amino]adenosin [German] [ACD/IUPAC Name]
5'-Désoxy-5'-[isopropyl(3-{2-[5-(2-méthyl-2-propanyl)-1H-benzimidazol-2-yl]éthyl}cyclobutyl)amino]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-deoxy-5'-[[3-[2-[5-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]- [ACD/Index Name]
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(((3-(2-(6-tert-butyl-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)-tetrahydrofuran-3,4-diol
1380288-87-8 [RN]
5'-[{3-[2-(6-tert-Butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
DOT1L
EPZ-5676
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 835.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 459.0±37.1 °C
Index of Refraction: 1.722
Molar Refractivity: 153.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 20.80
Polar Surface Area: 151 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 387.5±7.0 cm3

Click to predict properties on the Chemicalize site


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