Q9Q
Summary
| Name: | 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside |
| Synonyms: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol |
| Formula: | C24 H37 N3 O9 S |
| Formal charge: | 0 |
| Formula weight: | 543.63 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | YKPIHJOKBVPCNG-BQEPTVRSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O |
