A1H2A
Summary
| Name: | (2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid |
| Synonyms: | Ketobutyryl-thiamine diphosphate |
| Formula: | C16 H25 N4 O10 P2 S |
| Formal charge: | 1 |
| Formula weight: | 527.403 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-2-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H24N4O10P2S/c1-4-16(23,15(21)22)14-20(8-11-7-18-10(3)19-13(11)17)9(2)12(33-14)5-6-29-32(27,28)30-31(24,25)26/h7,23H,4-6,8H2,1-3H3,(H5-,17,18,19,21,22,24,25,26,27,28)/p+1/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | FMOBPODOIDIUAY-MRXNPFEDSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
| SMILES | CACTVS | 3.385 | CC[C](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(C(=O)O)O |
