THD
Summary
| Name: | 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE |
| Synonyms: | ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE |
| Formula: | C14 H22 N4 O9 P2 S |
| Formal charge: | 0 |
| Formula weight: | 484.358 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | 2-[(2E)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CO)N(C=1C)Cc2cnc(nc2N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC\2=C(/O)CO)C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+ |
| InChIKey | InChI | 1.03 | LXZUEFPJZTWGEL-SDNWHVSQSA-N |
