5OU
Summary
| Name: | 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione |
| Formula: | C14 H13 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 304.732 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21) |
| InChIKey | InChI | 1.03 | ZUHFEYWVQFKDLX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12 |
| SMILES | CACTVS | 3.385 | CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl |
