tripotassium (1R,2S,3S,4S,5S,6S)-2,3-bis(hydrogen phosphonatooxy)-4,5,6-trihydroxycyclohexyl hydrogen phosphate

• ChemBase ID: 154513
• Molecular Formular: C6H12K3O15P3
• Molecular Mass: 534.366663
• Monoisotopic Mass: 533.83002461
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])O)O.[K+].[K+].[K+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](OP(=O)(O)[O-])[C@H]([C@@H]([C@H]1O)OP(=O)(O)[O-])OP(=O)(O)[O-].[K+].[K+].[K+]
• InChI: InChI=1S/C6H15O15P3.3K/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;/q;3*+1/p-3/t1-,2-,3-,4+,5-,6-;;;/m0.../s1
• InChIKey: NONANGHAKWRXKQ-OLYDHAFESA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium (1R,2S,3S,4S,5S,6S)-2,3-bis(hydrogen phosphonatooxy)-4,5,6-trihydroxycyclohexyl hydrogen phosphate
• IUPAC Traditional name: tripotassium (1R,2S,3S,4S,5S,6S)-2,3-bis(hydrogen phosphonatooxy)-4,5,6-trihydroxycyclohexyl hydrogen phosphate
• Synonyms: L-myo-Inositol 1,5,6-tris-phosphate tripotassium salt; D-myo-Inositol 3,4,5-tris-phosphate tripotassium salt

Database IDs

• CAS Number: 348128-32-5
• MDL Number: MFCD03095584
• PubChem SID: 162248652
• PubChem CID: 71311885

CALCULATED PROPERTIES

• Acid pKa: 0.3988759
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -11.66153
• LogD (pH = 7.4): -15.456574
• Log P: -4.1527076
• Molar Refractivity: 65.0286 cm^3
• Polarizability: 28.739426 Å^3
• Polar Surface Area: 269.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (HPLC)
• Empirical Formula (Hill Notation): C6H12K3O15P3

DETAILS

Sigma Aldrich - 94298

Biochem/physiol Actions
Inositides have an important impact on diverse areas of cellular regulation1.