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

• ChemBase ID: 102460
• Molecular Formular: C6H19Na2O13P
• Molecular Mass: 376.160561
• Monoisotopic Mass: 376.03586586
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O.[Na+].[Na+].O.O.O.O
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H13O9P.2Na.4H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;;;/h2-10H,1H2,(H2,11,12,13);;;4*1H2/q;2*+1;;;;/p-2/t2-,3-,4+,5-,6-;;;;;;/m1....../s1
• InChIKey: INXMOHFFQYLBED-CXWKFSMRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium tetrahydrate (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate
• IUPAC Traditional name: disodium tetrahydrate α-D-glucose 1-phosphate(2-)
• Synonyms: α-D-Glucopyranose 1-phosphate; Cori ester; α-D-GLUCOSE-1-PHOSPHATE DISODIUM SALT TETRAHYDRATE

Database IDs

• CAS Number: 56401-20-8
• EC Number: 260-154-1
• PubChem SID: 162088664
• PubChem CID: 16213556

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

• Storage Condition: 0°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02101785

Crystalline
Purity: ~98%