PM9
Summary
| Name: | (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID |
| Formula: | C13 H19 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 378.338 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}-4-(methylsulfanyl)butanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-4-methylsulfanyl-butanoic 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)CCSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O |
| SMILES | CACTVS | 3.341 | CSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(/C(=C\N=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=CN=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+ |
| InChIKey | InChI | 1.03 | UNHRYMFMFMQCNK-JNVWRRHBSA-N |
