ChemSpider 2D Image | 3,7-Bis[(~2~H_3_)methyl]-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione | C13H12D6N4O3

3,7-Bis[(2H3)methyl]-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H12D6N4O3
  • Average mass284.344 Da
  • Monoisotopic mass284.175537 Da
  • ChemSpider ID28580974

  • 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-di(methyl-d3)-1-(5-oxohexyl)- [ACD/Index Name]
3,7-Bis[(2H3)methyl]-1-(5-oxohexyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Bis[(2H3)methyl]-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Bis[(2H3)méthyl]-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-(5-oxohexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione
1185878-98-1 [RN]
1185879-03-1 [RN]
3,7-dihydro-3,7-di(methyl-d3)-1-(5-oxohexyl)-1H-purine-2,6-dione
PENTOXIFYLLINE-D6

    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

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