5B0
Summary
| Name: | {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid |
| Formula: | C9 H14 N O5 P |
| Formal charge: | 0 |
| Formula weight: | 247.185 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CCc1cnc(c(O)c1CO)C |
| InChI | InChI | 1.03 | InChI=1S/C9H14NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4,11-12H,2-3,5H2,1H3,(H2,13,14,15) |
| InChIKey | InChI | 1.03 | JWJVWJVYBWLXDN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CC[P](O)(O)=O)c(CO)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CC[P](O)(O)=O)c(CO)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)CCP(=O)(O)O)CO)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)CCP(=O)(O)O)CO)O |
