CJW
Summary
| Name: | 6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid |
| Formula: | C19 H19 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 401.37 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H19N3O7/c23-7-12-13(24)14(25)15(26)16(29-12)18-20-17(21-22-18)10-3-1-9-6-11(19(27)28)4-2-8(9)5-10/h1-6,12-16,23-26H,7H2,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | NMFYLVHJQQLQJL-IBEHDNSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n3)C4C(C(C(C(O4)CO)O)O)O |
