octapotassium (1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris(phosphonatooxy)cyclohexyl phosphate

• ChemBase ID: 134177
• Molecular Formular: C6H8K8O18P4
• Molecular Mass: 804.798364
• Monoisotopic Mass: 803.57576338
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)([O-])[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+].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C6H16O18P4.8K/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11;;;;;;;;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;;;/q;8*+1/p-8/t1-,2+,3-,4-,5+,6+;;;;;;;;/m1......../s1
• InChIKey: KOARMWMDZTZZSB-FPQWBLQBSA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: octapotassium (1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris(phosphonatooxy)cyclohexyl phosphate
• IUPAC Traditional name: octapotassium (1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris(phosphonatooxy)cyclohexyl phosphate
• Synonyms: D-myo-Inositol 1,4,5,6-tetrakis(phosphate) potassium salt

Database IDs

• CAS Number: 103497-71-8
• MDL Number: MFCD02684406
• PubChem SID: 162228454
• PubChem CID: 71308767

CALCULATED PROPERTIES

• Acid pKa: 0.23738626
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): -14.319474
• LogD (pH = 7.4): -19.440441
• Log P: -4.2762737
• Molar Refractivity: 70.293 cm^3
• Polarizability: 32.835716 Å^3
• Polar Surface Area: 330.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - I5514

Biochem/physiol Actions
Component of lipid signaling pathway; shown to antagonize the negative regulation of calcium-mediated chloride secretion by epidermal growth factor; also shown to bind to pleckstrin homology (PH) domain of p130