| CAS | 58-55-9 |
| Structure |  |
| Synonyms | Acet-theocin |
| IUPAC Name | 1,3-Dimethyl-7H-purine-2,6-dione |
| Molecular Weight | 180.16 |
| Molecular Formula | C7H8N4O2 |
| Canonical SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| InChI | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| InChI Key | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Boiling Point | 312.97 °C |
| Melting Point | 271-273 °C |
| Flash Point | 11 °C |
| Purity | 98% |
| Density | 1.3640 g/cm³ |
| Refractive Index | 1.6700 |
| pKa | 8.77(at 25 °C) |
| Appearance | White powder |
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