A1A8V
Summary
| Name: | (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid |
| Formula: | C12 H17 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 332.246 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(C\N=C(\CC)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/b14-10- |
| InChIKey | InChI | 1.06 | MCYPVVOCEWZTOC-UVTDQMKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)/C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O |
