TD9
Summary
| Name: | (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate |
| Formula: | C17 H27 N4 O10 P2 S |
| Formal charge: | 1 |
| Formula weight: | 541.43 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate |
| OpenEye OEToolkits | 1.7.6 | (5S)-5-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-5-oxidanyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]C(=O)CCCC(O)c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP([O-])(=O)OP([O-])([O-])=O |
| InChI | InChI | 1.03 | InChI=1S/C17H26N4O10P2S/c1-10-14(6-7-30-33(28,29)31-32(25,26)27)34-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p-3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | WMOBQHPEAJZBCW-ZDUSSCGKSA-K |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)CCCC(O)=O)c(N)n1 |
| SMILES | CACTVS | 3.370 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCCC(O)=O)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
