37T
Summary
| Name: | THEOBROMINE |
| Synonyms: | 3,7-DIMETHYLXANTHINE 3,7-DIMETHYLPURINE-2,6-DIONE |
| Formula: | C7 H8 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 180.164 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | 3,7-dimethylpurine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N(c1ncn(c1C(=O)N2)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)NC(=O)c12 |
| SMILES | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)NC(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cnc2c1C(=O)NC(=O)N2C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cnc2c1C(=O)NC(=O)N2C |
| InChI | InChI | 1.03 | 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) |
| InChIKey | InChI | 1.03 | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
