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General Information
Catalog: BLP-012614
CAS: 65566-69-0
Molecular Formula: C7H5D3N4O2
Molecular Weight: 185.2
Chemical Structure
Description Theobromine-[d3] is the labelled analogue of Theobromine. Theobromine is a bitter alkaloid of the cacao plant.
Synonyms Theobromine-d3 (7-methyl-d3); 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione
IUPAC Name 3-methyl-7-(trideuteriomethyl)purine-2,6-dione
Related CAS 83-67-0 (unlabelled)
Canonical SMILES CN1C=NC2=C1C(=O)NC(=O)N2C
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
Purity 98% by HPLC; 99% atom D
Density 1.6±0.1 g/cm3
Solubility Soluble in DMSO, Methanol
Appearance White to Off-white Solid
Storage Store at -20°C, under inert atmosphere

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