EPC
Summary
| Name: | (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID |
| Formula: | C10 H16 N2 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 354.19 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1S)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}ethyl]phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [(1S)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)P(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H](C)P(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)P(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3-4,7,13H,5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/b12-4+/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | WCUQNAKNQCJAKL-MNOXCQKJSA-N |
