I7U
Summary
| Name: | 3-methyl-7~{H}-purine-2,6-dione |
| Synonyms: | 3-Methylxanthine 1076-22-8 |
| Formula: | C6 H6 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 166.137 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-methyl-7~{H}-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) |
| InChIKey | InChI | 1.06 | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NC(=O)c2[nH]cnc12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)NC(=O)c2[nH]cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c([nH]cn2)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c([nH]cn2)C(=O)NC1=O |
