XY9
Summary
| Name: | 2,3,4-tri-O-sulfo-beta-D-xylopyranose |
| Formula: | C5 H10 O14 S3 |
| Formal charge: | 0 |
| Formula weight: | 390.32 Da |
| Component type: | D-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,3,4-tri-O-sulfo-beta-D-xylopyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R})-2-oxidanyl-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C5H10O14S3/c6-5-4(19-22(13,14)15)3(18-21(10,11)12)2(1-16-5)17-20(7,8)9/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-/m1/s1 |
| InChIKey | InChI | 1.06 | HTLRKRSDQUPPML-KKQCNMDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1OC[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 | O[CH]1OC[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 | C1[C@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O |
