ELP
Summary
| Name: | (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONIC ACID |
| Formula: | C16 H20 N2 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 430.286 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1R)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-1-phenylethyl]phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-1-phenyl-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCc2cnc(c(O)c2/C=N/C(c1ccccc1)(C)P(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(c2ccccc2)[P](O)(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(c2ccccc2)[P](O)(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@](C)(c2ccccc2)P(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(c2ccccc2)P(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O8P2/c1-11-15(19)14(12(8-17-11)10-26-28(23,24)25)9-18-16(2,27(20,21)22)13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3,(H2,20,21,22)(H2,23,24,25)/b18-9+/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | YMGMBGLRDKSMMV-TWIVVOHQSA-N |
