A1H2T
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| Formula: | C23 H26 Cl F3 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 558.938 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16+,17+,18+,21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | KHEPZSBFTMHKBB-WENVRQFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3CCOC[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](Cc2cn(nn2)[CH]3CCOC[CH]3F)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@@H]5CCOC[C@@H]5F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5CCOCC5F |
