95H
Summary
| Name: | ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide |
| Synonyms: | RB02 |
| Formula: | C16 H22 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 402.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-nitro-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | KAMQPAUJKUPLQE-CVTPPLIDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O |
