THW
Summary
| Name: | C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE |
| Formula: | C19 H24 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 530.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}(hydroxy)phenylmethanide |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(hydroxy-phenyl-methyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCc2sc([C-](O)c1ccccc1)[n+](c2C)Cc3cnc(nc3N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H24N4O8P2S/c1-12-16(8-9-30-33(28,29)31-32(25,26)27)34-19(17(24)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,24H,8-9,11H2,1-2H3,(H,28,29)(H2,20,21,22)(H2,25,26,27) |
| InChIKey | InChI | 1.03 | ZOLUTNQCUQSPSG-UHFFFAOYSA-N |
