ChemSpider 2D Image | [(3S,4S,6R)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl][1-(2-methoxyethyl)-1H-benzimidazol-5-yl]methanone | C23H28N8O4

[(3S,4S,6R)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl][1-(2-methoxyethyl)-1H-benzimidazol-5-yl]methanone

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID68385424

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(3S,4S,6R)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl][1-(2-methoxyethyl)-1H-benzimidazol-5-yl]methanon [German] [ACD/IUPAC Name]
[(3S,4S,6R)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-methyl-1-azepanyl][1-(2-methoxyethyl)-1H-benzimidazol-5-yl]methanone [ACD/IUPAC Name]
[(3S,4S,6R)-3-(6-Amino-9H-purin-9-yl)-4,6-dihydroxy-4-méthyl-1-azépanyl][1-(2-méthoxyéthyl)-1H-benzimidazol-5-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(3S,4S,6R)-3-(6-amino-9H-purin-9-yl)hexahydro-4,6-dihydroxy-4-methyl-1H-azepin-1-yl][1-(2-methoxyethyl)-1H-benzimidazol-5-yl]- [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: 804.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 440.6±37.1 °C
Index of Refraction: 1.748
Molar Refractivity: 125.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.05
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.72
Polar Surface Area: 157 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 309.8±7.0 cm3

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