ChemSpider 2D Image | 3,7-Dimethyl-1-[5-oxo(4,4,6,6,6-~2~H_5_)hexyl]-3,7-dihydro-1H-purine-2,6-dione | C13H13D5N4O3

3,7-Dimethyl-1-[5-oxo(4,4,6,6,6-2H5)hexyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H13D5N4O3
  • Average mass283.338 Da
  • Monoisotopic mass283.169281 Da
  • ChemSpider ID24533167

  • Non-standard isotope - Non-standard isotope

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl-4,4,6,6,6-d5)- [ACD/Index Name]
3,7-Dimethyl-1-[5-oxo(4,4,6,6,6-2H5)hexyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Dimethyl-1-[5-oxo(4,4,6,6,6-2H5)hexyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl-1-[5-oxo(4,4,6,6,6-2H5)hexyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1185995-18-9 [RN]
3,7-Dimethyl-1-(5-oxohexyl)xanthine
Pentoxifylline-4',4',6',6',6'-d5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.3±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±31.8 °C
Index of Refraction: 1.621
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.94
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.94
Polar Surface Area: 76 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 211.2±7.0 cm3

Click to predict properties on the Chemicalize site


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