JU0
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Synonyms: | 5-Bromopyridin-3-yl 3-deoxy-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-alpha-D-galactopyranoside |
| Formula: | C19 H16 Br F3 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 533.319 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-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/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14-,16+,17+,18-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | FNCLKJPMEFPXOR-QFACEVIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Sc2cncc(Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)Sc4cc(cnc4)Br)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(cnc4)Br)CO)O |
