B1H
Summary
| Name: | (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol |
| Synonyms: | [4-[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]phenyl ]-oxidanyl-oxidanylidene-azanium |
| Formula: | C14 H17 N4 O7 |
| Formal charge: | 1 |
| Formula weight: | 353.307 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [4-[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]phenyl ]-oxidanyl-oxidanylidene-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H17N4O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-15-13(16-17-14)6-1-3-7(4-2-6)18(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,15,16,17)/q+1/t8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | UCUAXDZFQJPZOC-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(cc3)[N+](O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O |
| 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)[N+](=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)[N+](=O)O |
