JIR
Summary
| Name: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile |
| Formula: | C14 H11 Cl N6 |
| Formal charge: | 0 |
| Formula weight: | 298.73 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H11ClN6/c1-17-12-11-13(20-14(15)19-12)21(8-18-11)7-10-4-2-3-9(5-10)6-16/h2-5,8H,7H2,1H3,(H,17,19,20) |
| InChIKey | InChI | 1.06 | UCROUMGLMCLSPK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12 |
| SMILES | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N |
