B1N
Summary
| Name: | (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol |
| Synonyms: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol |
| Formula: | C14 H17 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 323.301 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H17N3O6/c18-5-8-9(20)10(21)11(22)12(23-8)14-15-13(16-17-14)6-1-3-7(19)4-2-6/h1-4,8-12,18-22H,5H2,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | YFAQQSHHRSTJJB-RMPHRYRLSA-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)c3ccc(O)cc3 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)O |
