TOG
Summary
| Name: | 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3 -ium-2-yl]-4-oxidanyl-butanoic acid |
| Synonyms: | ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form |
| Formula: | C16 H24 N4 O10 P2 S |
| Formal charge: | 0 |
| Formula weight: | 526.395 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26) |
| InChIKey | InChI | 1.03 | VGWJMSNWDAXPBE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
