QWJ
Summary
| Name: | 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside |
| Formula: | C15 H24 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 412.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-tris(oxidanyl)-6-(prop-2-ynylsulfanylmethyl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(O)C(C(OC1CO)SC2C(C(C(C(CSCC#C)O2)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H24O9S2/c1-2-3-25-5-7-9(18)11(20)13(22)15(24-7)26-14-12(21)10(19)8(17)6(4-16)23-14/h1,6-22H,3-5H2/t6-,7-,8+,9-,10+,11+,12-,13-,14+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | VMLLJSJIKUKSIE-PHOFNFIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](S[CH]2O[CH](CSCC#C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O |
