A1H2S
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})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol |
| Formula: | C22 H24 Cl F3 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 544.911 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})-4-fluoranyloxolan-3-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/C22H24ClF3N6O5/c1-35-22-16(4-10-5-31(29-27-10)15-9-36-8-13(15)24)37-17(7-33)21(34)20(22)32-6-14(28-30-32)11-2-3-12(23)19(26)18(11)25/h2-3,5-6,13,15-17,20-22,33-34H,4,7-9H2,1H3/t13-,15+,16+,17+,20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | FQJHFAPZNFNCEB-AWUQFEFGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3COC[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]3COC[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]5COC[C@@H]5F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5COCC5F |
