P71
Summary
| Name: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid |
| Formula: | C17 H19 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 394.316 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(\C(=N\C=C1\C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,18,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b14-9-,19-15+ |
| InChIKey | InChI | 1.03 | JRKRKLQVIAQBNI-NQHSUEJOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)\C(=C/N=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(/C(=C\N=C(/Cc2ccccc2)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(=CN=C(Cc2ccccc2)C(=O)O)C(=CN1)COP(=O)(O)O)O |
