5RX
Summary
| Name: | 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one |
| Formula: | C12 H10 Cl N5 O S |
| Formal charge: | 0 |
| Formula weight: | 307.759 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H10ClN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19) |
| InChIKey | InChI | 1.03 | MVZVAYOBERRXEC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl |
