ChemSpider 2D Image | 3,7-Dimethyl(2,4,5,6-~13~C_4_,3,7,9-~15~N_3_)-3,7-dihydro-1H-purine-2,6-dione | C313C4H8N15N3O2


  • Molecular FormulaC313C4H8N15N3O2
  • Average mass187.115 Da
  • Monoisotopic mass187.069244 Da
  • ChemSpider ID28638007
  • Non-standard isotope - Non-standard isotope

More details:

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

1H-Purine-2,6-dione-2,4,5,6-13C4-3,7,9-15N3, 3,7-dihydro-3,7-dimethyl- [ACD/Index Name]
3,7-Dimethyl(2,4,5,6-13C4,3,7,9-15N3)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Dimethyl(2,4,5,6-13C4,3,7,9-15N3)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl(2,4,5,6-13C4,3,7,9-15N3)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3,7-Dimethylxanthine-[13C4,15N3] (Theobromine)

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:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 112.1±7.0 cm3

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