HJK
Summary
| Name: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid |
| Formula: | C13 H11 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 269.259 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H11N5O2/c14-13-17-10(11-12(18-13)16-6-15-11)8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18) |
| InChIKey | InChI | 1.03 | XIKUCJUOFVMZHJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3 |
| SMILES | CACTVS | 3.385 | Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O |
