CFF
Summary
| Name: | CAFFEINE |
| Synonyms: | 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE |
| Formula: | C8 H10 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 194.191 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | 1,3,7-trimethylpurine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N(c1ncn(c1C(=O)N2C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)N(C)C(=O)c12 |
| SMILES | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)N(C)C(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cnc2c1C(=O)N(C(=O)N2C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cnc2c1C(=O)N(C(=O)N2C)C |
| InChI | InChI | 1.03 | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChIKey | InChI | 1.03 | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
