TEP
Summary
| Name: | THEOPHYLLINE |
| 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 | 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | 1,3-dimethyl-7H-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N(c1ncnc1C(=O)N2C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1C(=O)N(C)c2nc[nH]c2C1=O |
| SMILES | CACTVS | 3.341 | CN1C(=O)N(C)c2nc[nH]c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1c2c([nH]cn2)C(=O)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1c2c([nH]cn2)C(=O)N(C1=O)C |
| InChI | InChI | 1.03 | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| InChIKey | InChI | 1.03 | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
