Theobromine-d3 (7-methyl-d3)

• CAT Number: C000340
• CAS Number: 65566-69-0
• Molecular Formula: C₇H₅D₃N₄O₂
• Molecular Weight: 183.18
• Purity: ≥95%
• Synonyms: 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione; 3,7-Dimethylxanthine-d3; Diurobromine-d3; NSC 5039-d3; SC 15090-d3; Santheose-d3; Teobromin-d3; Theosalvose-d3; Theostene-d3; Thesal-d3; Theophylline-Ethylenediamine Imp. G (EP)-d3
• Solubility: DMSO (Slightly), Methanol (Slightly)
• Appearance: White to Off-White Solid
• Storage: 4°C, Inert atmosphere
• IUPAC Name: 3-methyl-7-(trideuteriomethyl)purine-2,6-dione
• InChI: 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
• InChIKey: YAPQBXQYLJRXSA-FIBGUPNXSA-N
• SMILES: [2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C

Theobromine-d3 (7-methyl-d3)(CAT: C000340) is an isotopically labeled form of theobromine, a natural compound found in cocoa beans and chocolate. Its action mechanism is identical to that of theobromine, which includes stimulating the central nervous system, dilating blood vessels, and acting as a mild diuretic. In pharmaceutical and organic chemistry research, theobromine-d3 is used as an internal standard and reference material in analytical techniques like mass spectrometry.