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

• ChemBase ID: 105995
• Molecular Formular: C6H9Na6O15P3
• Molecular Mass: 551.986563
• Monoisotopic Mass: 551.85404516
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O[C@@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]
• 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+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H15O15P3.6Na/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: MLMBGBMAFNSCOW-PPKFVSOLSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium (1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
• IUPAC Traditional name: hexasodium (1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
• Synonyms: IP₃; D-myo-INOSITOL-1,4,5-TRIPHOSPHATE HEXASODIUM SALT

Database IDs

• CAS Number: 108340-81-4
• PubChem SID: 162092705
• PubChem CID: 53229984

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

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02195688

Hexasodium Salt
Purity: 99%