9LB
Summary
| Name: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol |
| Formula: | C14 H18 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 306.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | RPVORBKHTZKTGY-LZQZFOIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]c(nn2)c3ccccc3 |
| SMILES | CACTVS | 3.385 | N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)N |
