ChemSpider 2D Image | [(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl](1-isopropyl-1H-benzimidazol-5-yl)methanone | C23H28N8O3

[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl](1-isopropyl-1H-benzimidazol-5-yl)methanone

  • Molecular FormulaC23H28N8O3
  • Average mass464.520 Da
  • Monoisotopic mass464.228424 Da
  • ChemSpider ID68649557

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl](1-isopropyl-1H-benzimidazol-5-yl)methanon [German] [ACD/IUPAC Name]
[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl](1-isopropyl-1H-benzimidazol-5-yl)methanone [ACD/IUPAC Name]
[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-méthyl-1-azépanyl](1-isopropyl-1H-benzimidazol-5-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(3R,4R,6S)-3-(6-amino-9H-purin-9-yl)hexahydro-4,6-dihydroxy-4-methyl-1H-azepin-1-yl][1-(1-methylethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.3±35.7 °C
Index of Refraction: 1.759
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.44
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.61
Polar Surface Area: 148 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 67.3±7.0 dyne/cm
Molar Volume: 302.5±7.0 cm3

Click to predict properties on the Chemicalize site


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