A1L14
Summary
| Name: | 2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanyl-2-phenyl-ethylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| Formula: | C20 H26 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 544.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanyl-2-phenyl-ethylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H26N4O8P2S/c1-13-18(8-9-31-34(29,30)32-33(26,27)28)35-20(17(25)10-15-6-4-3-5-7-15)24(13)12-16-11-22-14(2)23-19(16)21/h3-7,11,25H,8-10,12H2,1-2H3,(H,29,30)(H2,21,22,23)(H2,26,27,28)/b20-17+ |
| InChIKey | InChI | 1.06 | PQLDEUIZUIQZPQ-LVZFUZTISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CN/2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC/2=C(O)/Cc3ccccc3)C)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)Cc3ccccc3)C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\Cc3ccccc3)/O)CCOP(=O)(O)OP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ncc(c(n1)N)CN2C(=C(SC2=C(Cc3ccccc3)O)CCOP(=O)(O)OP(=O)(O)O)C |
