P61
Summary
| Name: | (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid |
| Formula: | C17 H18 F N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 428.306 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2E)-3-(3-fluoro-4-hydroxy-phenyl)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1c(O)ccc(c1)CC(=N/C=C2\C(O)=C(NC=C2COP(=O)(O)O)C)\C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(O)\C(=C/N=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CC1=C(O)C(=CN=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(/C(=C\N=C(/Cc2ccc(c(c2)F)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=CN=C(Cc2ccc(c(c2)F)O)C(=O)O)C(=CN1)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+ |
| InChIKey | InChI | 1.03 | AWZHPOMIAYWMIB-ALAGMBGBSA-N |
