TUG
Summary
| Name: | 3,4-di-O-sulfo-alpha-D-altropyranose |
| Formula: | C6 H12 O12 S2 |
| Formal charge: | 0 |
| Formula weight: | 340.282 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,4-di-O-sulfo-alpha-D-altropyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-sulfooxy-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)O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H12O12S2/c7-1-2-4(17-19(10,11)12)5(18-20(13,14)15)3(8)6(9)16-2/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5+,6+/m1/s1 |
| InChIKey | InChI | 1.03 | XJBNSSXIWQSGRE-RDQKPOQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](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)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O |
