A1JIO
Summary
| Name: | (2~{S})-2-[3,3-bis(fluoranyl)-1-oxidanyl-cyclobutyl]-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},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]sulfanyl-~{N}-methyl-ethanamide |
| Formula: | C23 H27 F5 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 582.541 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[3,3-bis(fluoranyl)-1-oxidanyl-cyclobutyl]-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},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]sulfanyl-~{N}-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H27F5N4O6S/c1-3-31(2)20(36)19(22(37)8-23(27,28)9-22)39-21-18(35)16(17(34)14(7-33)38-21)32-6-13(29-30-32)10-4-11(24)15(26)12(25)5-10/h4-6,14,16-19,21,33-35,37H,3,7-9H2,1-2H3/t14-,16+,17+,18-,19-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | SGICQZKABKBVGL-IHOKVULWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CC(F)(F)C4 |
| SMILES | CACTVS | 3.385 | CCN(C)C(=O)[CH](S[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CC(F)(F)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)[C@H](C1(CC(C1)(F)F)O)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)C(C1(CC(C1)(F)F)O)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
