A1JII
Summary
| Name: | ~{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: | C19 H23 F3 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 476.47 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{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/C19H23F3N4O5S/c1-3-25(2)14(28)8-32-19-18(30)16(17(29)13(7-27)31-19)26-6-12(23-24-26)9-4-10(20)15(22)11(21)5-9/h4-6,13,16-19,27,29-30H,3,7-8H2,1-2H3/t13-,16+,17+,18-,19+/m1/s1 |
| InChIKey | InChI | 1.06 | NWEJEAPYTJKXHI-DTBDJWGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(C)C(=O)CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3 |
| SMILES | CACTVS | 3.385 | CCN(C)C(=O)CS[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C)C(=O)CS[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)CSC1C(C(C(C(O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O |
