dipotassium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate

• ChemBase ID: 102137
• Molecular Formular: C6H13K2O10P
• Molecular Mass: 354.331781
• Monoisotopic Mass: 353.95204661
• SMILES: C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-].[K+].[K+].O
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@H](COP(=O)([O-])[O-])O)O)O)O.O.[K+].[K+]
• InChI: InChI=1S/C6H13O9P.2K.H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;;1H2/q;2*+1;/p-2/t3-,4-,5+,6+;;;/m0.../s1
• InChIKey: YFYKMPIAABJJOG-FTUXACNHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate
• IUPAC Traditional name: dipotassium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate
• Synonyms: 6-(Dihydrogen phosphate)-D-glucose, dipotassium salt; D-GLUCOSE-6-PHOSPHATE DIPOTASSIUM SALT HYDRATE

Database IDs

• CAS Number: 5996-17-8
• EC Number: 227-837-6
• PubChem SID: 162088179
• PubChem CID: 71299655

CALCULATED PROPERTIES

• Acid pKa: 1.4919091
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.09798
• LogD (pH = 7.4): -6.990311
• Log P: -3.6919265
• Molar Refractivity: 45.9751 cm^3
• Polarizability: 19.645603 Å^3
• Polar Surface Area: 170.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120°C

Safety Information

• Storage Condition: 0°C, Protect from light
• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02100313

Dipotassium Salt
Hydrate
Purity: >95%
Typically the trihydrate form, although H₂ O may range from 2-4 per mole.