TUJ
Summary
| Name: | 1,2,3,4-tetra-O-sulfo-alpha-D-allopyranose |
| Formula: | C6 H12 O18 S4 |
| Formal charge: | 0 |
| Formula weight: | 500.409 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,2,3,4-tetra-O-sulfo-alpha-D-allopyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-3,5,6-trisulfooxy-oxan-4-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1OC(C(C(C1OS(O)(=O)=O)OS(=O)(=O)O)OS(O)(=O)=O)OS(O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C6H12O18S4/c7-1-2-3(21-25(8,9)10)4(22-26(11,12)13)5(23-27(14,15)16)6(20-2)24-28(17,18)19/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4-,5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | FZVPFIKBDVJAIY-QZABAPFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O |
