potassium (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl hydrogen phosphate

• ChemBase ID: 132502
• Molecular Formular: C6H13KO12P2
• Molecular Mass: 378.206042
• Monoisotopic Mass: 377.9519308
• SMILES: [C@H]1([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)O)O)OP(=O)(O)[O-])O)O.[K+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)[O-])O)O.[K+]
• InChI: InChI=1S/C6H14O12P2.K/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13;/h1-10H,(H2,11,12,13)(H2,14,15,16);/q;+1/p-1/t1-,2-,3-,4+,5+,6+;/m1./s1
• InChIKey: UEZPJWQBOCTMMK-HTBPUPAMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl hydrogen phosphate
• IUPAC Traditional name: potassium (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl hydrogen phosphate
• Synonyms: D-myo-Inositol 1,4-bisphosphate potassium salt; D-肌醇-1,4-二磷酸酯 钾盐

Database IDs

• CAS Number: 103476-30-8
• MDL Number: MFCD00144214
• PubChem SID: 162226779; 24895904
• PubChem CID: 23702136

CALCULATED PROPERTIES

• Acid pKa: 0.86131454
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -8.931797
• LogD (pH = 7.4): -11.189247
• Log P: -4.029142
• Molar Refractivity: 56.3991 cm^3
• Polarizability: 24.288677 Å^3
• Polar Surface Area: 217.27 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Purity: ≥98% (TLC)
• Biological Source: from bovine brain

DETAILS

Sigma Aldrich - I0510

Biochem/physiol Actions
甘油磷酸肌醇分解生成的磷酸肌醇