Theobromine (3,7-Dimethylxanthine) (Dimethyl-D6)
| Catalog Number |
ACM117490401-1 |
| CAS |
117490-40-1 |
| Structure |
 |
| Synonyms |
Theobromine-D6; 3,7-Dimethylxanthine-(dimethyl-D6) |
| IUPAC Name |
3,7-bis(trideuteriomethyl)purine-2,6-dione |
| Molecular Weight |
186.20 |
| Molecular Formula |
C7D6H2N4O2 |
| 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)/i1D3,2D3 |
| InChI Key |
YAPQBXQYLJRXSA-WFGJKAKNSA-N |
| Melting Point |
345 °C (653 °F) |
| Purity |
98% |
| Appearance |
White powder |
| Isomeric SMILES |
[2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H] |
| Isotopic Enrichment |
98 atom % D |
| Stability |
Stable if stored under recommended conditions. |
| Unlabeled CAS |
83-67-0 |
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