TZD
Summary
| Name: | 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE |
| Synonyms: | THIAMIN THIAZOLONE DIPHOSPHATE |
| Formula: | C12 H18 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 440.306 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxo-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20) |
| InChIKey | InChI | 1.03 | ZGJUYGIRPQSCFA-UHFFFAOYSA-N |
