A1H2N
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]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol |
| Formula: | C22 H25 Cl F2 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 526.921 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]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H25ClF2N6O5/c1-22(9-35-10-22)31-6-11(26-29-31)5-15-21(34-2)19(20(33)16(8-32)36-15)30-7-14(27-28-30)12-3-4-13(23)18(25)17(12)24/h3-4,6-7,15-16,19-21,32-33H,5,8-10H2,1-2H3/t15-,16-,19+,20+,21+/m1/s1 |
| InChIKey | InChI | 1.06 | WMFONDPCPKDUFU-QANQIFJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](Cc2cn(nn2)C3(C)COC3)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)C3(C)COC3)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(COC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(COC1)n2cc(nn2)CC3C(C(C(C(O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC |
