LCQ
Summary
| Name: | 2-phenylazanyl-9~{H}-purine-6-carbonitrile |
| Formula: | C12 H8 N6 |
| Formal charge: | 0 |
| Formula weight: | 236.232 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-phenylazanyl-9~{H}-purine-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H8N6/c13-6-9-10-11(15-7-14-10)18-12(17-9)16-8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16,17,18) |
| InChIKey | InChI | 1.03 | CVPBLNRTHSCHMF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13 |
| SMILES | CACTVS | 3.385 | N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N |
