A1JIL
Summary
| Name: | (2~{S})-~{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},3-dimethyl-3-oxidanyl-butanamide |
| Formula: | C22 H29 F3 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 534.549 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{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},3-dimethyl-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H29F3N4O6S/c1-5-28(4)20(33)19(22(2,3)34)36-21-18(32)16(17(31)14(9-30)35-21)29-8-13(26-27-29)10-6-11(23)15(25)12(24)7-10/h6-8,14,16-19,21,30-32,34H,5,9H2,1-4H3/t14-,16+,17+,18-,19-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | QPPRMYTVPRKSIL-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)C(C)(C)O |
| 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)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)[C@H](C(C)(C)O)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)C(C(C)(C)O)SC1C(C(C(C(O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O |
