9YC
Summary
| Name: | (2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid |
| Formula: | C12 H14 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 343.229 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H14N3O7P/c1-7-11(16)9(5-15-10(2-3-13)12(17)18)8(4-14-7)6-22-23(19,20)21/h4,16H,2,5-6H2,1H3,(H,17,18)(H2,19,20,21)/b15-10+ |
| InChIKey | InChI | 1.03 | RXBCHSOWMGDFEL-XNTDXEJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CC#N)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CC#N)C(=O)O)O |
