ChemSpider 2D Image | 1-[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone | C23H28N8O4

1-[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID68416638

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanon [German] [ACD/IUPAC Name]
1-[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone [ACD/IUPAC Name]
1-[(3R,4R,6S)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-méthyl-1-azépanyl]-2-[(6-méthyl-1H-benzimidazol-2-yl)méthoxy]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3R,4R,6S)-3-(6-amino-9H-purin-9-yl)hexahydro-4,6-dihydroxy-4-methyl-1H-azepin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 867.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 478.6±37.1 °C
Index of Refraction: 1.760
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 36.63
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 78.00
Polar Surface Area: 168 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 303.7±7.0 cm3

Click to predict properties on the Chemicalize site


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