CKQ
Summary
| Name: | 4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid |
| Formula: | C21 H21 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 427.407 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O7/c25-9-14-15(26)16(27)17(28)18(31-14)20-22-19(23-24-20)12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(29)30/h1-8,14-18,25-28H,9H2,(H,29,30)(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | UQZVJUDMJCTDEV-UYTYNIKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O |
