A1JIJ
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-methyl-1-oxidanyl-propan-2-yl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C18 H22 F3 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 449.445 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-methyl-1-oxidanyl-propan-2-yl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H22F3N3O5S/c1-18(2,7-26)30-17-16(28)14(15(27)12(6-25)29-17)24-5-11(22-23-24)8-3-9(19)13(21)10(20)4-8/h3-5,12,14-17,25-28H,6-7H2,1-2H3/t12-,14+,15+,16-,17+/m1/s1 |
| InChIKey | InChI | 1.06 | WRVBNMNLDCSVRJ-GWFJUFKTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO)S[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 | CC(C)(CO)S[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 | CC(C)(CO)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 | CC(C)(CO)SC1C(C(C(C(O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O |
