A1BKF
Summary
| Name: | 6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine |
| Formula: | C14 H14 N4 S |
| Formal charge: | 0 |
| Formula weight: | 270.353 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine |
| OpenEye OEToolkits | 3.1.0.0 | 6-[(3-ethylphenyl)methylsulfanyl]-9~{H}-purine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCc1cccc(c1)CSc1ncnc2[NH]cnc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H14N4S/c1-2-10-4-3-5-11(6-10)7-19-14-12-13(16-8-15-12)17-9-18-14/h3-6,8-9H,2,7H2,1H3,(H,15,16,17,18) |
| InChIKey | InChI | 1.06 | VWNYXAUKBQLTTB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cccc(CSc2ncnc3[nH]cnc23)c1 |
| SMILES | CACTVS | 3.385 | CCc1cccc(CSc2ncnc3[nH]cnc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCc1cccc(c1)CSc2c3c([nH]cn3)ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCc1cccc(c1)CSc2c3c([nH]cn3)ncn2 |
