57O
Summary
| Name: | (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid |
| Formula: | C9 H11 N O4 |
| Formal charge: | 0 |
| Formula weight: | 197.188 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[3,5-dimethyl-4,6-bis(oxidanyl)pyridin-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1c(O)nc(c(C)c1O)CC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14) |
| InChIKey | InChI | 1.03 | AVBVBQSPVBVXPJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(O)nc(CC(O)=O)c(C)c1O |
| SMILES | CACTVS | 3.385 | Cc1c(O)nc(CC(O)=O)c(C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(nc(c(c1O)C)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(nc(c(c1O)C)O)CC(=O)O |
