A1JIU
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(~{R})-(2-methylphenyl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C28 H32 F3 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 579.631 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)-(1-oxidanylcyclohexyl)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/C28H32F3N3O5S/c1-15-7-3-4-8-17(15)26(28(38)9-5-2-6-10-28)40-27-25(37)23(24(36)21(14-35)39-27)34-13-20(32-33-34)16-11-18(29)22(31)19(30)12-16/h3-4,7-8,11-13,21,23-27,35-38H,2,5-6,9-10,14H2,1H3/t21-,23+,24+,25-,26-,27+/m1/s1 |
| InChIKey | InChI | 1.06 | URNHDQNEVNGJOB-CCUOSZMHSA-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)CCCCC5 |
| 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)CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1[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)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C(C2(CCCCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
