A1H5A
(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
| Created: | 2024-02-26 |
| Last modified: | 2025-03-12 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 62 |
| Chiral Atom Count | 5 |
| Bond Count | 65 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
|---|---|
| Name | (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
| Systematic Name (OpenEye OEToolkits) | (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
| Formula | C22 H27 F3 N6 O4 |
| Molecular Weight | 496.483 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](Cc2cn(nn2)C(C)(C)C)O[CH](CO)[CH](O)[CH]1n3cc(nn3)c4cc(F)c(F)c(F)c4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)n1cc(nn1)CC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC |
| Canonical SMILES | CACTVS | 3.385 | CO[C@H]1[C@@H](Cc2cn(nn2)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n3cc(nn3)c4cc(F)c(F)c(F)c4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)n1cc(nn1)C[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC |
| InChI | InChI | 1.06 | InChI=1S/C22H27F3N6O4/c1-22(2,3)31-8-12(26-29-31)7-16-21(34-4)19(20(33)17(10-32)35-16)30-9-15(27-28-30)11-5-13(23)18(25)14(24)6-11/h5-6,8-9,16-17,19-21,32-33H,7,10H2,1-4H3/t16-,17-,19+,20+,21+/m1/s1 |
| InChIKey | InChI | 1.06 | ZPKMHNWTYSMRDV-XPSJOHQASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 156116048 |
