ChemSpider 2D Image | 1-Amino-3,7-bis[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione | C7H3D6N5O2

1-Amino-3,7-bis[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC7H3D6N5O2
  • Average mass201.216 Da
  • Monoisotopic mass201.113281 Da
  • ChemSpider ID48059527

  • Non-standard isotope - Non-standard isotope

More details:

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

1-Amino-3,7-bis[(2H3)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-Amino-3,7-bis[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-Amino-3,7-bis[(2H3)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 1-amino-3,7-dihydro-3,7-di(methyl-d3)- [ACD/Index Name]
1185126-58-2 [RN]
1-amino-3,7-bis(trideuteriomethyl)purine-2,6-dione
5-amino-3,7-dimethyl xanthine-d6

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 477.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±26.5 °C
    Index of Refraction: 1.772
    Molar Refractivity: 47.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.84
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.57
    ACD/LogD (pH 7.4): -1.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.57
    Polar Surface Area: 84 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 77.1±7.0 dyne/cm
    Molar Volume: 115.0±7.0 cm3

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