decasodium (1S,2S,3S,4S,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

• ChemBase ID: 154491
• Molecular Formular: C6H7Na10O21P5
• Molecular Mass: 799.873685
• Monoisotopic Mass: 799.7144832
• 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-])OP(=O)([O-])[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[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]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H17O21P5.10Na/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13;;;;;;;;;;/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22);;;;;;;;;;/q;10*+1/p-10/t1-,2-,3-,4+,5-,6-;;;;;;;;;;/m0........../s1
• InChIKey: GFGCWCIISVRGOQ-HSYGTAAMSA-D

NAMES AND DATABASE IDS

Names

• IUPAC name: decasodium (1S,2S,3S,4S,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
• IUPAC Traditional name: decasodium (1S,2S,3S,4S,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
• Synonyms: L-myo-Inositol 1,2,3,4,5-pentakis-phosphate decasodium salt; D-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt; L-myo-Inositol 1,2,4,5,6-pentakis-phosphate decasodium salt; D-myo-Inositol 2,3,4,5,6-pentakis-phosphate decasodium salt; D-myo-Inositol 1,2,3,4,5-pentakis-phosphate decasodium salt; L-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt

Database IDs

• CAS Number: 134176-37-7(freeacid)
• MDL Number: MFCD08703013
• PubChem SID: 162248630
• PubChem CID: 71311877

CALCULATED PROPERTIES

• Acid pKa: 0.18812706
• H Acceptors: 16
• H Donor: 1
• LogD (pH = 5.5): -14.501955
• LogD (pH = 7.4): -19.744932
• Log P: -4.39984
• Molar Refractivity: 78.9225 cm^3
• Polarizability: 37.299248 Å^3
• Polar Surface Area: 382.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥80% (HPLC); ≥85% (HPLC)
• Empirical Formula (Hill Notation): C6H7Na10O21P5

DETAILS

Sigma Aldrich - 76667

Biochem/physiol Actions
Intermediate in inositol phosphate metabolism. Inositides have an important impact on diverse areas of cellular regulation1.

Sigma Aldrich - 07497

Biochem/physiol Actions
D-myo-Inositol 2,3,4,5,6-pentakis-phosphate was shown to be a ligand for the pleckstrin PH domain. 1

Sigma Aldrich - 51351

Biochem/physiol Actions
Inositides have an important impact on diverse areas of cellular regulation1.