ChemSpider 2D Image | 7-[(3S,4S,6R)-1-(5-Aminopentanoyl)-4,6-dihydroxy-4-methyl-3-azepanyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C19H30N6O5

7-[(3S,4S,6R)-1-(5-Aminopentanoyl)-4,6-dihydroxy-4-methyl-3-azepanyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H30N6O5
  • Average mass422.479 Da
  • Monoisotopic mass422.227783 Da
  • ChemSpider ID68726255

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 7-[(3S,4S,6R)-1-(5-amino-1-oxopentyl)hexahydro-4,6-dihydroxy-4-methyl-1H-azepin-3-yl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-[(3S,4S,6R)-1-(5-Aminopentanoyl)-4,6-dihydroxy-4-methyl-3-azepanyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[(3S,4S,6R)-1-(5-Aminopentanoyl)-4,6-dihydroxy-4-methyl-3-azepanyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[(3S,4S,6R)-1-(5-Aminopentanoyl)-4,6-dihydroxy-4-méthyl-3-azépanyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC 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: 729.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 394.9±35.7 °C
Index of Refraction: 1.674
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -4.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 286.5±7.0 cm3

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