3,7-Bis[(²H₃)Methyl]-3,7-Dihydro-1H-Purine-2,6-Dione
[CAS# 117490-40-1]

Identification

• Name: 3,7-Bis[(²H₃)Methyl]-3,7-Dihydro-1H-Purine-2,6-Dione
• Synonyms: 3,7-Dimethylxanthine-[2H6] (Theobromine); Theobromine-d6
• Molecular Formula: C₇H₂D₆N₄O₂
• Molecular Weight: 186.20
• CAS Registry Number: 117490-40-1
• SMILES: [2H]C([2H])([2H])n1cnc2c1c(=O)[nH]c(=O)n2C([2H])([2H])[2H]
• InChI: 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
• InChIKey: YAPQBXQYLJRXSA-WFGJKAKNSA-N

Properties

• Density: 1.662g/cm³ (Cal.)
• Refractive index: 1.737 (Cal.)