A1BJ2
Summary
| Name: | 6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine |
| Formula: | C12 H9 F N4 S |
| Formal charge: | 0 |
| Formula weight: | 260.29 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine |
| OpenEye OEToolkits | 3.1.0.0 | 6-[(3-fluorophenyl)methylsulfanyl]-9~{H}-purine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1cccc(c1)CSc1ncnc2[NH]cnc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H9FN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17) |
| InChIKey | InChI | 1.06 | VBRFYTXQKPWMEZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cccc(CSc2ncnc3[nH]cnc23)c1 |
| SMILES | CACTVS | 3.385 | Fc1cccc(CSc2ncnc3[nH]cnc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)F)CSc2c3c([nH]cn3)ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)F)CSc2c3c([nH]cn3)ncn2 |
