trisodium 2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate

• ChemBase ID: 105451
• Molecular Formular: C6H10Na3O10P
• Molecular Mass: 342.080671
• Monoisotopic Mass: 341.97046599
• SMILES: [Na+].[Na+].[Na+].OC(COP(=O)([O-])[O-])C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OC(C(C(C(C(=O)[O-])O)O)O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;3*+1/p-3
• InChIKey: CBQSOSFCUWVWAQ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate
• IUPAC Traditional name: tripotassium 2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanoate
• Synonyms: D-Gluconate 6-phosphate trisodium salt; 6-PHOSPHOGLUCONIC ACID TRISODIUM SALT

Database IDs

• CAS Number: 53411-70-4
• EC Number: 258-543-6
• PubChem SID: 162093611
• PubChem CID: 44134896

CALCULATED PROPERTIES

• Acid pKa: 1.4859276
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -7.9830685
• LogD (pH = 7.4): -10.147999
• Log P: -3.5333104
• Molar Refractivity: 57.7376 cm^3
• Polarizability: 20.117926 Å^3
• Polar Surface Area: 193.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02190259

White powder
Trisodium Salt
Glucose Content: <0.02%