JIB
Summary
| Name: | 4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid |
| Formula: | C14 H12 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 317.73 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-2-4-9(5-3-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,18,19) |
| InChIKey | InChI | 1.06 | LLLRKPJCTLQGIS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3ccc(cc3)C(O)=O)cnc12 |
| SMILES | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3ccc(cc3)C(O)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)C(=O)O |
