ChemSpider 2D Image | 7-{(3S,4S,6R)-1-[(2S)-2,6-Diaminohexanoyl]-4,6-dihydroxy-4-methyl-3-azepanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C20H33N7O5

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

  • Molecular FormulaC20H33N7O5
  • Average mass451.520 Da
  • Monoisotopic mass451.254303 Da
  • ChemSpider ID68647668
  • defined stereocentres - 4 of 4 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-[(2S)-2,6-diamino-1-oxohexyl]hexahydro-4,6-dihydroxy-4-methyl-1H-azepin-3-yl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-{(3S,4S,6R)-1-[(2S)-2,6-Diaminohexanoyl]-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-[(2S)-2,6-Diaminohexanoyl]-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-[(2S)-2,6-Diaminohexanoyl]-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

Density: 1.5±0.1 g/cm3
Boiling Point: 768.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 418.7±35.7 °C
Index of Refraction: 1.687
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -5.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 299.3±7.0 cm3

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