Q1L
Summary
| Name: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
| Formula: | C24 H20 F3 N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 559.52 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H20F3N7O4S/c1-10-30-15-3-2-12(6-18(15)39-10)34-24(28-9-29-34)23-22(37)20(21(36)17(8-35)38-23)33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11/h2-7,9,17,20-23,35-37H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1 |
| InChIKey | InChI | 1.06 | WCKXBKJSKJYEHK-SUHOFRIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2cc(ccc2n1)n3ncnc3[C@@H]4O[C@H](CO)[C@H](O)[C@@H]([C@H]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6 |
| SMILES | CACTVS | 3.385 | Cc1sc2cc(ccc2n1)n3ncnc3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc2ccc(cc2s1)n3c(ncn3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc2ccc(cc2s1)n3c(ncn3)C4C(C(C(C(O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O |
