A1BC7
Summary
| Name: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}but-3-enoic acid |
| Formula: | C12 H15 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 330.23 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}but-3-enoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]iminobut-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(\C=C)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,13,15H,1,6H2,2H3,(H,16,17)(H2,18,19,20)/b9-5-,14-10+ |
| InChIKey | InChI | 1.06 | LEPXTPTVSFKGPT-HMHNAJCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)\C(=C/N=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1=C(/C(=C\N=C(/C=C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1=C(C(=CN=C(C=C)C(=O)O)C(=CN1)COP(=O)(O)O)O |
