dipotassium hydrate (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

• ChemBase ID: 132627
• Molecular Formular: C6H13K2O10P
• Molecular Mass: 354.331781
• Monoisotopic Mass: 353.95204661
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O.O.[K+].[K+]
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.O.[K+].[K+]
• InChI: InChI=1S/C6H13O9P.2K.H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;/h2-10H,1H2,(H2,11,12,13);;;1H2/q;2*+1;/p-2/t2-,3-,4+,5-,6-;;;/m1.../s1
• InChIKey: VOQGDSVKCMGEFO-FBNUBEQJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium hydrate (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate
• IUPAC Traditional name: dipotassium hydrate α-D-glucose 1-phosphate(2-)
• Synonyms: α-D-Glucopyranose 1-phosphate; Cori ester; α-D-Glucose 1-phosphate dipotassium salt hydrate

Database IDs

• CAS Number: 6736-77-2(anhydrous)
• PubChem SID: 162226904; 24895267
• PubChem CID: 16219433

CALCULATED PROPERTIES

• Acid pKa: 1.1553719
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.503452
• LogD (pH = 7.4): -6.614425
• Log P: -3.0561051
• Molar Refractivity: 44.5529 cm^3
• Polarizability: 19.553816 Å^3
• Polar Surface Area: 162.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Impurities: α-D-glucose 1,6-diphosphate, glucose and starch, essentially free

DETAILS

Sigma Aldrich - G6750

Linkage
Formerly listed as Grade V.