PW0
Summary
| Name: | (~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pent-2-enedioic acid |
| Formula: | C13 H17 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 376.256 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23) |
| InChIKey | InChI | 1.06 | AQYBBWUPMNWMHD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CCC(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CCC(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCC(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCC(=O)O)C(=O)O)O |
