A1BJ1
Summary
| Name: | 6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9H-purine |
| Formula: | C12 H8 Cl F N4 S |
| Formal charge: | 0 |
| Formula weight: | 294.735 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9H-purine |
| OpenEye OEToolkits | 3.1.0.0 | 6-[(3-chloranyl-4-fluoranyl-phenyl)methylsulfanyl]-9~{H}-purine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1ccc(cc1Cl)CSc1ncnc2[NH]cnc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H8ClFN4S/c13-8-3-7(1-2-9(8)14)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4H2,(H,15,16,17,18) |
| InChIKey | InChI | 1.06 | OMVYZAUYAZHFDJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(CSc2ncnc3[nH]cnc23)cc1Cl |
| SMILES | CACTVS | 3.385 | Fc1ccc(CSc2ncnc3[nH]cnc23)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CSc2c3c([nH]cn3)ncn2)Cl)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CSc2c3c([nH]cn3)ncn2)Cl)F |
