| CAS Number | 1622206-36-3 |
| Catalog Number | AG01CCMF(AGN-PC-0WG6QW) |
| Chemical Name | 1-Thio-b-D-glucose Sodium Salt Dihydrate |
| IUPAC Name | sodium;3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate;dihydrate |
| InChI | InChI=1S/C6H12O5S.Na.2H2O/c7-1-2-3(8)4(9)5(10)6(12)11-2;;;/h2-10,12H,1H2;;2*1H2/q;+1;;/p-1 |
| InChI Key | ULVGMXOFXGSHQM-UHFFFAOYSA-M |
| MDL Number | MFCD30749324 |
| Molecular Formula | C6H13NaO6S |
| Molecular Weight | 236.2186 |
| SMILES | OC[C@H]1O[C@@H](S[Na])[C@@H]([C@H]([C@@H]1O)O)O.O |
| Synonyms | 1622206-36-3,
Sodium (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-thiolate dihydrate,
1-Thio-beta-D-glucose sodium salt,
10593-29-0,
|
| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.229g/mol |
| Monoisotopic Mass | 254.044g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 93.2A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
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