hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate

• ChemBase ID: 134222
• Molecular Formular: C6H9K6O15P3
• Molecular Mass: 648.637743
• Monoisotopic Mass: 647.69766956
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O.[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-])O.[K+].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C6H15O15P3.6K/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;;;;/q;6*+1/p-6/t1-,2-,3+,4+,5+,6+;;;;;;/m1....../s1
• InChIKey: DVOPWCOAGWTTEN-JQLBQNGOSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
• IUPAC Traditional name: hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
• Synonyms: D-myo-Inositol 1,3,4-tris-phosphate hexapotassium salt

Database IDs

• CAS Number: 140385-74-6
• MDL Number: MFCD00216138
• PubChem SID: 24896165; 162228499
• PubChem CID: 16760515

CALCULATED PROPERTIES

• Acid pKa: 0.5363206
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -11.57853
• LogD (pH = 7.4): -15.176788
• Log P: -4.1527076
• Molar Refractivity: 61.6635 cm^3
• Polarizability: 28.377249 Å^3
• Polar Surface Area: 277.95 Å^2
• Rotatable Bonds: 6
• 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 - I9892

Biochem/physiol Actions
Occurs naturally in carbachol-stimulated rat parotid glands1 and in adrenal glomerular cells.2
Quality
Contains excess sodium.