3NM
Summary
| Name: | 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid |
| Formula: | C7 H10 N O6 P S |
| Formal charge: | 0 |
| Formula weight: | 267.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCCc1sc(nc1C)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13) |
| InChIKey | InChI | 1.03 | XWECMAHAKFWYNV-UHFFFAOYSA-N |
