A1EPL
Summary
| Name: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 2-(1~{H}-indol-3-yl)-~{N}-sulfooxy-ethanimidothioate |
| Formula: | C16 H20 N2 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 448.468 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 2-(1~{H}-indol-3-yl)-~{N}-sulfooxy-ethanimidothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 |
| InChIKey | InChI | 1.06 | DNDNWOWHUWNBCK-PIAXYHQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](SC(\Cc2c[nH]c3ccccc23)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](SC(Cc2c[nH]c3ccccc23)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O |
