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

• ChemBase ID: 133663
• Molecular Formular: C6H12Na3O15P3
• Molecular Mass: 486.041073
• Monoisotopic Mass: 485.90821242
• 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.[Na+].[Na+].[Na+]
• 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.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H15O15P3.3Na/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;3*+1/p-3/t1-,2+,3+,4-,5-,6-;;;/m1.../s1
• InChIKey: ZVCVTWVBDIPWPZ-ZKVWPJASSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium (1R,2R,3S,4R,5R,6S)-2,4-bis(hydrogen phosphonatooxy)-3,5,6-trihydroxycyclohexyl hydrogen phosphate
• IUPAC Traditional name: trisodium (1R,2R,3S,4R,5R,6S)-2,4-bis(hydrogen phosphonatooxy)-3,5,6-trihydroxycyclohexyl hydrogen phosphate
• Synonyms: Ins(1,4,5)P3; D-myo-Inositol 1,4,5-tris-phosphate trisodium salt

Database IDs

• PubChem SID: 162227940
• PubChem CID: 23661757

CALCULATED PROPERTIES

• Acid pKa: 0.5363206
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -11.57853
• LogD (pH = 7.4): -15.176788
• 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

Physical Property

• Solubility: H2O: soluble

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Quality Level: PREMIUM

DETAILS

Sigma Aldrich - I9766

Biochem/physiol Actions
Stimulates intracellular calcium mobilization.