B1W
Summary
| Name: | (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Formula: | C14 H18 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 322.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H18N4O5/c15-7-3-1-6(2-4-7)13-16-14(18-17-13)12-11(22)10(21)9(20)8(5-19)23-12/h1-4,8-12,19-22H,5,15H2,(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | NDNZXPQRERAKKG-RMPHRYRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)N |
