PLI
Summary
| Name: | (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID |
| Formula: | C11 H15 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 318.22 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]iminopropanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(/C(=C\N=C(/C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+ |
| InChIKey | InChI | 1.03 | ADVVJYVQWSKPQC-ZAQQZXBOSA-N |
