5NV
Summary
| Name: | 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione |
| Formula: | C17 H17 Cl N8 O2 S |
| Formal charge: | 0 |
| Formula weight: | 432.887 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24) |
| InChIKey | InChI | 1.03 | HZXIXZPCCYPTDC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13 |
| SMILES | CACTVS | 3.385 | CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N |
