A1L4Z
Summary
| Name: | 2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanedioic acid |
| Formula: | C11 H13 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 348.203 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H13N2O9P/c1-5-9(14)7(3-13-8(10(15)16)11(17)18)6(2-12-5)4-22-23(19,20)21/h2-3,8,14H,4H2,1H3,(H,15,16)(H,17,18)(H2,19,20,21)/b13-3+ |
| InChIKey | InChI | 1.06 | NZWIGLKAYRQNJI-QLKAYGNNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(C(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(C(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(C(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(=O)O)O |
