potassium (2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl hydrogen phosphate

• ChemBase ID: 105074
• Molecular Formular: C6H15KO18P4
• Molecular Mass: 538.165844
• Monoisotopic Mass: 537.88459184
• SMILES: [K+].O[C@H]1C(OP(=O)(O)[O-])[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O[C@@H]1[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]([C@H](C1OP(=O)(O)[O-])O)OP(=O)(O)O.[K+]
• InChI: InChI=1S/C6H16O18P4.K/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);/q;+1/p-1/t1-,2-,3?,4-,5+,6?;/m0./s1
• InChIKey: ISNSWZQRXIZTJL-HQMYMHGMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl hydrogen phosphate
• IUPAC Traditional name: potassium (2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl hydrogen phosphate
• Synonyms: D-myo-INOSITOL 1,3,4,5-TETRAPHOSPHATE POTASSIUM SALT HYDRATE

Database IDs

• CAS Number: 135269-51-1
• PubChem SID: 162093273
• PubChem CID: 56845665

CALCULATED PROPERTIES

• Acid pKa: 0.32703635
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): -14.237286
• LogD (pH = 7.4): -19.160568
• Log P: -4.2762737
• Molar Refractivity: 78.1449 cm^3
• Polarizability: 33.68173 Å^3
• Polar Surface Area: 310.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate, Store Under Nitrogen

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02158353

Ins (1,3,4,5,)P4 Potassium Salt Synthetic.
Purity: >99% as per 1H and 31P NMR. Enantiomerically pure. = -3.6° (c= 5.5, H2O) pH = 8.3 when disolved in water.

REFERENCES

• Irvine, R.F., et al., Nature, 320 : 631 (1986).
• Hansen, C.A., et al., J. Biol. Chem., 261 : 8100 (1986).
• Cerdan, S., et al., J. Biol. Chem., 261 : 14676 (1986).
• Higashida, H. and Brown, D.A., FEBS , 208 : 283 (1986).
• Irvine, R.F. and Moor, R.M., Biochem. J., 240 : 917 (1986).