ChemSpider 2D Image | 4-[(3R,4R,5aR,9aS)-3-(2,6-Diamino-9H-purin-9-yl)-4-hydroxy-4-methyloctahydrooxepino[3,2-c]pyridin-7(6H)-yl]-4-oxobutanoic acid | C19H27N7O5

4-[(3R,4R,5aR,9aS)-3-(2,6-Diamino-9H-purin-9-yl)-4-hydroxy-4-methyloctahydrooxepino[3,2-c]pyridin-7(6H)-yl]-4-oxobutanoic acid

  • Molecular FormulaC19H27N7O5
  • Average mass433.462 Da
  • Monoisotopic mass433.207367 Da
  • ChemSpider ID68645313

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-[(3R,4R,5aR,9aS)-3-(2,6-Diamino-9H-purin-9-yl)-4-hydroxy-4-methyloctahydrooxepino[3,2-c]pyridin-7(6H)-yl]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(3R,4R,5aR,9aS)-3-(2,6-Diamino-9H-purin-9-yl)-4-hydroxy-4-methyloctahydrooxepino[3,2-c]pyridin-7(6H)-yl]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(3R,4R,5aR,9aS)-3-(2,6-diamino-9H-purin-9-yl)-4-hydroxy-4-méthyloctahydrooxépino[3,2-c]pyridin-7(6H)-yl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Oxepino[3,2-c]pyridine-7(6H)-butanoic acid, 3-(2,6-diamino-9H-purin-9-yl)octahydro-4-hydroxy-4-methyl-γ-oxo-, (3R,4R,5aR,9aS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 853.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.0±3.0 kJ/mol
Flash Point: 470.0±37.1 °C
Index of Refraction: 1.776
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 80.7±7.0 dyne/cm
Molar Volume: 253.5±7.0 cm3

Click to predict properties on the Chemicalize site


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