A1JIX
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-5-methoxy-6-[(~{R})-(4-methyl-1,2-oxazol-3-yl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
| Formula: | C26 H31 F3 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 584.608 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)-5-methoxy-6-[(~{R})-(4-methyl-1,2-oxazol-3-yl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H31F3N4O6S/c1-13-12-38-31-20(13)24(26(36)6-4-3-5-7-26)40-25-23(37-2)21(22(35)18(11-34)39-25)33-10-17(30-32-33)14-8-15(27)19(29)16(28)9-14/h8-10,12,18,21-25,34-36H,3-7,11H2,1-2H3/t18-,21+,22+,23-,24-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | XCAXJHYOTOANLB-SUVLSFNQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@H](c4nocc4C)C5(O)CCCCC5 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH](c4nocc4C)C5(O)CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1conc1[C@H](C2(CCCCC2)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)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1conc1C(C2(CCCCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC |
