A1JIT
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R})-2-methyl-1-(2-methylphenyl)-2-oxidanyl-propyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C25 H28 F3 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 539.567 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-[(1~{R})-2-methyl-1-(2-methylphenyl)-2-oxidanyl-propyl]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/C25H28F3N3O5S/c1-12-6-4-5-7-14(12)23(25(2,3)35)37-24-22(34)20(21(33)18(11-32)36-24)31-10-17(29-30-31)13-8-15(26)19(28)16(27)9-13/h4-10,18,20-24,32-35H,11H2,1-3H3/t18-,20+,21+,22-,23-,24+/m1/s1 |
| InChIKey | InChI | 1.06 | MYKUIDQPHNNALF-XATIALBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C(C)(C)O |
| SMILES | CACTVS | 3.385 | Cc1ccccc1[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1[C@H](C(C)(C)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 | Cc1ccccc1C(C(C)(C)O)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
