A1JIW
Summary
| Name: | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-methylpyridin-2-yl)methyl]sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C27 H29 F5 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 616.6 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-methylpyridin-2-yl)methyl]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/C27H29F5N4O5S/c1-13-3-2-8-33-20(13)24(26(40)4-6-27(31,32)7-5-26)42-25-23(39)21(22(38)18(12-37)41-25)36-11-17(34-35-36)14-9-15(28)19(30)16(29)10-14/h2-3,8-11,18,21-25,37-40H,4-7,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | IZMODIXZHBQMGN-SUVLSFNQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccnc1[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)CCC(F)(F)CC5 |
| SMILES | CACTVS | 3.385 | Cc1cccnc1[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccnc1[C@H](C2(CCC(CC2)(F)F)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 | Cc1cccnc1C(C2(CCC(CC2)(F)F)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
