E1R
Summary
| Name: | (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic 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 | 2.0.7 | (2~{S})-3-acetyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | CDKXKQFHRCVQDP-WCFOZWBASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)OC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](COC(=O)C)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COC(=O)C)C(=O)O)O |
