TDM
Summary
| Name: | 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE |
| Synonyms: | 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE |
| Formula: | C14 H22 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 468.359 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-hydroxyethylidene)-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-hydroxyethylidene)-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)C)N(C=1C)Cc2cnc(nc2N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C\C(O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P@](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=C(C)O)CCOP(=O)(O)OP(=O)(O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/b14-9+ |
| InChIKey | InChI | 1.03 | ZZLCKFKIIVXBQU-NTEUORMPSA-N |
