dipotassium 3-oxo-3-(pyridine-2-carbonyloxy)-1,2,4,5-tetraoxa-3-vanadaspiro[2.2]pentane-3,3-diuide

• ChemBase ID: 176842
• Molecular Formular: C6H4K2NO7V
• Molecular Mass: 331.23656
• Monoisotopic Mass: 330.87014933
• SMILES: c1ccnc(c1)C(=O)O[V-2]12(=O)(OO1)OO2.[K+].[K+]
• Canonical SMILES: O=C(c1ccccn1)O[V-2]12(=O)(OO2)OO1.[K+].[K+]
• InChI: InChI=1S/C6H5NO2.2K.2O2.O.V/c8-6(9)5-3-1-2-4-7-5;;;2*1-2;;/h1-4H,(H,8,9);;;;;;/q;2*+1;2*-2;;+3/p-1
• InChIKey: KWZNNHJJXOBSKK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 3-oxo-3-(pyridine-2-carbonyloxy)-1,2,4,5-tetraoxa-3-vanadaspiro[2.2]pentane-3,3-diuide
• IUPAC Traditional name: dipotassium 3-oxo-3-(pyridine-2-carbonyloxy)-1,2,4,5-tetraoxa-3-vanadaspiro[2.2]pentane-3,3-diuide
• Synonyms: (PB-7-23-111'1'4)-Oxodiperoxy(2-pyridinecarboxylato-κN1,κO2)vanadate(2-) Dipotassium; K2[V=O)(O2)2(pic); BpV(pic)K2; Potassium Bisperoxo(pyridine-2-carboxylato)oxovanadate

Database IDs

• CAS Number: 68782-46-7
• PubChem SID: 164232752
• PubChem CID: 71751728

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4939415
• LogD (pH = 7.4): 1.4942955
• Log P: 1.4943
• Molar Refractivity: 36.7014 cm^3
• Polarizability: 18.42174 Å^3
• Polar Surface Area: 106.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P695035

A novel Vanadium compound use as inhibitor of phosphatases, particularly inositol phosphatases. Used in the treatment of neurodegenerative diseases. Has antineoplastoc activity.

REFERENCES

• Band, C., et al.: Molec. Endocrinol., 11, 1899 (1997)
• Barat, C., et al.: J. Biol. Chem., 278, 6992 (1997)
• Nolte, L., et al.: Diabetes, 52, 1918 (1997)