7K2
Summary
| Name: | [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside |
| Synonyms: | (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy
l)oxane-3,4,5-triol isofagomine-thiol-alpha-D-mannopyranoside; [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannoside; [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-D-mannoside; [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-mannoside |
| Formula: | C12 H23 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 325.379 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy l)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H23NO7S/c14-3-7-9(17)10(18)11(19)12(20-7)21-4-5-1-13-2-6(15)8(5)16/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | KDPQETHZRPVZAI-TYMLGRTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](SC[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](SC[CH]2CNC[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@@H]([C@H]([C@@H](CN1)O)O)CS[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(C(C(CN1)O)O)CSC2C(C(C(C(O2)CO)O)O)O |
