U2A
Summary
| Name: | methyl 2-thio-beta-D-glucopyranoside |
| Formula: | C7 H14 O5 S |
| Formal charge: | 0 |
| Formula weight: | 210.248 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 2-thio-beta-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-5-sulfanyl-oxane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | SC1C(O)C(O)C(OC1OC)CO |
| InChI | InChI | 1.03 | InChI=1S/C7H14O5S/c1-11-7-6(13)5(10)4(9)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | VHSKYAXEXJLKPC-XUUWZHRGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S |
| SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(C(O1)CO)O)O)S |
