{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid amine

• ChemBase ID: 132506
• Molecular Formular: C6H19NO18P4
• Molecular Mass: 517.106004
• Monoisotopic Mass: 516.95525929
• SMILES: [C@H]1([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O.N
• 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)O.N
• InChI: InChI=1S/C6H16O18P4.H3N/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1H3/t1-,2+,3-,4+,5-,6+
• InChIKey: ANQVRWQIKKBLLK-PWRMZBPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid amine
• IUPAC Traditional name: [(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid amine
• Synonyms: myo-Inositol 1,3,4,6-tetrakis-phosphate ammonium salt

Database IDs

• CAS Number: 142507-74-2
• PubChem SID: 24896156; 162226783
• PubChem CID: 71308569

CALCULATED PROPERTIES

• Acid pKa: 0.35176045
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -14.225343
• LogD (pH = 7.4): -19.164194
• Log P: -4.2762737
• Molar Refractivity: 79.2666 cm^3
• Polarizability: 33.802597 Å^3
• Polar Surface Area: 307.5 Å^2
• Rotatable Bonds: 8
• 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

DETAILS

Sigma Aldrich - I9386

Biochem/physiol Actions
Accumulates with angiotensin II stimulation;1 stimulates intracellular Ca++ release.2