{[(1S,2R,3R,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphonic acid tetraamine

• ChemBase ID: 133797
• Molecular Formular: C6H26N4O12P2
• Molecular Mass: 408.237762
• Monoisotopic Mass: 408.10224555
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O.N.N.N.N
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)O.N.N.N.N
• InChI: InChI=1S/C6H14O12P2.4H3N/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16;;;;/h1-10H,(H2,11,12,13)(H2,14,15,16);4*1H3/t1-,2-,3+,4-,5-,6-;;;;/m0..../s1
• InChIKey: MBWPCMXEOPACSF-AUPCGXNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2R,3R,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphonic acid tetraamine
• IUPAC Traditional name: [(1S,2R,3R,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxyphosphonic acid tetraamine
• Synonyms: D-myo-Inositol 2,4-bisphosphate ammonium salt

Database IDs

• CAS Number: 106358-02-5
• MDL Number: MFCD00077365
• PubChem SID: 162228074; 24896024
• PubChem CID: 16219513

CALCULATED PROPERTIES

• Acid pKa: 0.8580681
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -8.932142
• LogD (pH = 7.4): -11.189456
• Log P: -4.029142
• Molar Refractivity: 57.5208 cm^3
• Polarizability: 24.409182 Å^3
• Polar Surface Area: 214.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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