IV6
Summary
| Name: | 3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid |
| Formula: | C13 H10 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 303.704 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18) |
| InChIKey | InChI | 1.06 | WLQURJOXOHISNV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O |
| SMILES | CACTVS | 3.385 | CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O |
