ChemSpider 2D Image | 3,7-Bis[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione | C7H2D6N4O2

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

  • Molecular FormulaC7H2D6N4O2
  • Average mass186.201 Da
  • Monoisotopic mass186.102386 Da
  • ChemSpider ID23630331
  • 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)- [ACD/Index Name]
3,7-Bis[(2H3)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Bis[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Bis[(2H3)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
117490-40-1 [RN]
3,7-Dimethylxanthine-[2H6] (Theobromine)
Theobromine-d6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 45.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.51
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.46
Polar Surface Area: 67 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 112.1±7.0 cm3

Click to predict properties on the Chemicalize site





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