A1H4V
Summary
| Name: | (2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic 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 |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H19N2O7PS/c1-6-9(16)8(7(4-14-6)5-22-23(19,20)21)11-15-10(12(17)18)13(2,3)24-11/h4,10-11,15-16H,5H2,1-3H3,(H,17,18)(H2,19,20,21)/t10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | YADZKSQVDLLMOU-GHMZBOCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c([C@@H]2N[C@H](C(O)=O)C(C)(C)S2)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](C(O)=O)C(C)(C)S2)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)[C@@H]2N[C@@H](C(S2)(C)C)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(C(S2)(C)C)C(=O)O)O |
