A1JIV
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(~{R})-(2-methylphenyl)-(4-oxidanyloxan-4-yl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C27 H30 F3 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 581.604 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-[(~{R})-(2-methylphenyl)-(4-oxidanyloxan-4-yl)methyl]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/C27H30F3N3O6S/c1-14-4-2-3-5-16(14)25(27(37)6-8-38-9-7-27)40-26-24(36)22(23(35)20(13-34)39-26)33-12-19(31-32-33)15-10-17(28)21(30)18(29)11-15/h2-5,10-12,20,22-26,34-37H,6-9,13H2,1H3/t20-,22+,23+,24-,25-,26+/m1/s1 |
| InChIKey | InChI | 1.06 | HKHRQVDPWIDSDJ-WWJMMCNDSA-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)C5(O)CCOCC5 |
| 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)C5(O)CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1[C@H](C2(CCOCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C(C2(CCOCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
