A1ETH
Summary
| Name: | 2-[3-[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-1,2,3-triazol-1-yl]phenyl]ethanoic acid |
| Formula: | C17 H15 Cl N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 398.806 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-1,2,3-triazol-1-yl]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H15ClN8O2/c1-19-15-14-16(22-17(18)21-15)25(9-20-14)7-11-8-26(24-23-11)12-4-2-3-10(5-12)6-13(27)28/h2-5,8-9H,6-7H2,1H3,(H,27,28)(H,19,21,22) |
| InChIKey | InChI | 1.06 | OHLMAOWSBYRZII-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3cn(nn3)c4cccc(CC(O)=O)c4)cnc12 |
| SMILES | CACTVS | 3.385 | CNc1nc(Cl)nc2n(Cc3cn(nn3)c4cccc(CC(O)=O)c4)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3cn(nn3)c4cccc(c4)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)Cl)n(cn2)Cc3cn(nn3)c4cccc(c4)CC(=O)O |
