2,4-di{[bis(potassiooxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexyl dipotassium phosphate

• ChemBase ID: 105994
• Molecular Formular: C6H9K6O15P3
• Molecular Mass: 648.637743
• Monoisotopic Mass: 647.69766956
• SMILES: OC1C(O)C(OP(=O)(O[K])O[K])C(OP(=O)(O[K])O[K])C(O)C1OP(=O)(O[K])O[K]
• Canonical SMILES: [K]OP(=O)(OC1C(O)C(OP(=O)(O[K])O[K])C(C(C1OP(=O)(O[K])O[K])O)O)O[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
• InChIKey: DVOPWCOAGWTTEN-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di{[bis(potassiooxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexyl dipotassium phosphate
• IUPAC Traditional name: 2,4-bis[(dipotassiooxyphosphoryl)oxy]-3,5,6-trihydroxycyclohexyl dipotassium phosphate
• Synonyms: D-myo-INOSITOL-1,4,5-TRIPHOSPHATE

Database IDs

• CAS Number: 103476-24-0
• PubChem SID: 162088999
• PubChem CID: 44134780

CALCULATED PROPERTIES

• Acid pKa: 12.518634
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0014
• LogD (pH = 7.4): 1.0013967
• Log P: 1.0014
• Molar Refractivity: 61.1073 cm^3
• Polarizability: 44.2908 Å^3
• Polar Surface Area: 194.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02195687

(IP₃)
Hexapotassium Salt
Purity: 99%
Stimulates the release of calcium ions from intracellular stores.