ChemSpider 2D Image | 4-{3,7-Bis[(~2~H_3_)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}butanoic acid | C11H8D6N4O4

4-{3,7-Bis[(2H3)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}butanoic acid

  • Molecular FormulaC11H8D6N4O4
  • Average mass272.290 Da
  • Monoisotopic mass272.139160 Da
  • ChemSpider ID48059043

  • Non-standard isotope - Non-standard isotope

More details:

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

1H-Purine-1-butanoic acid, 2,3,6,7-tetrahydro-3,7-di(methyl-d3)-2,6-dioxo- [ACD/Index Name]
4-{3,7-Bis[(2H3)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}butanoic acid [ACD/IUPAC Name]
4-{3,7-Bis[(2H3)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}butansäure [German] [ACD/IUPAC Name]
Acide 4-{3,7-bis[(2H3)méthyl]-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl}butanoïque [French] [ACD/IUPAC Name]
1-(3-Carboxypropyl)-3,7-dimethyl Xanthine-d6
1246816-64-7 [RN]
4-[2,6-dioxo-3,7-bis(trideuteriomethyl)purin-1-yl]butanoic acid

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 575.6±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 301.9±31.8 °C
    Index of Refraction: 1.669
    Molar Refractivity: 66.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.11
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.64
    ACD/LogD (pH 7.4): -2.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 177.2±7.0 cm3

    Click to predict properties on the Chemicalize site


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