05Z
Summary
| Name: | 6-benzylthio-2-chloropurine |
| Synonyms: | 2-chloranyl-6-phenylmethylsulfanyl-7H-purine |
| Formula: | C12 H9 Cl N4 S |
| Formal charge: | 0 |
| Formula weight: | 276.745 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-6-(phenylmethylsulfanyl)-7~{H}-purine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H9ClN4S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17) |
| InChIKey | InChI | 1.03 | CLBBDQGSXQEBIT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1nc(SCc2ccccc2)c3[nH]cnc3n1 |
| SMILES | CACTVS | 3.385 | Clc1nc(SCc2ccccc2)c3[nH]cnc3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CSc2c3c(nc[nH]3)nc(n2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CSc2c3c(nc[nH]3)nc(n2)Cl |
