TPS
Summary
| Name: | THIAMIN PHOSPHATE |
| Formula: | C12 H18 N4 O4 P S |
| Formal charge: | 1 |
| Formula weight: | 345.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 |
| InChIKey | InChI | 1.03 | HZSAJDVWZRBGIF-UHFFFAOYSA-O |
