90905-62-7 Purity
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Specification
The molecular formula is C6H12K4O13P2.
The molecular weight is 510.49 g/mol.
The IUPAC name is tetrapotassium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate.
The InChI is InChI=1S/C6H14O12P2.4K.H2O/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;;;;;/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15);;;;;1H2/q;4*+1;/p-4/t2-,3-,4+,5-,6-;;;;;/m1...../s1.
The Canonical SMILES is C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-].O.[K+].[K+].[K+].[K+].
The isomeric SMILES is C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-].O.[K+].[K+].[K+].[K+].
The hydrogen bond donor count is 4.
The hydrogen bond acceptor count is 13.
The rotatable bond count is 3.
Yes, Alpha-D-glucose 1,6-diphosphate potassium salt: hydrate is canonicalized.