A1JIZ
Summary
| Name: | 5-[[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]ethylamino]methyl]-1,3-dihydrobenzimidazol-2-one |
| Formula: | C24 H25 F3 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 534.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]ethylamino]methyl]-1,3-dihydrobenzimidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H25F3N6O5/c25-13-6-12(7-14(26)20(13)27)17-9-33(32-31-17)21-22(35)18(38-19(10-34)23(21)36)3-4-28-8-11-1-2-15-16(5-11)30-24(37)29-15/h1-2,5-7,9,18-19,21-23,28,34-36H,3-4,8,10H2,(H2,29,30,37)/t18-,19-,21-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.06 | DKKQRCUDQTXMJI-RVPFZPFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](CCNCc2ccc3NC(=O)Nc3c2)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](CCNCc2ccc3NC(=O)Nc3c2)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CNCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CNCCC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)NC(=O)N2 |
