FTP
Summary
| Name: | 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM |
| Synonyms: | TRIFLUORO-THIAMIN PHOSPHATE |
| Formula: | C12 H13 F3 N4 O4 P S |
| Formal charge: | -1 |
| Formula weight: | 397.29 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F |
| SMILES | CACTVS | 3.341 | Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-] |
| InChI | InChI | 1.03 | InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1 |
| InChIKey | InChI | 1.03 | ZIBIECXVPMYJCV-UHFFFAOYSA-M |
