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

• ChemBase ID: 155486
• 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)OP(=O)(O)O)OP(=O)(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]1O)OP(=O)(O)O)OP(=O)(O)O.N
• InChI: InChI=1S/C6H16O18P4.H3N/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11;/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-;/m1./s1
• InChIKey: MPALWCVIGLCHDH-TYZYTZLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid amine
• IUPAC Traditional name: [(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid amine
• Synonyms: D-myo-Inositol 1,2,5,6-tetra-kis-phos-phate ammonium salt

Database IDs

• CAS Number: 91796-88-2
• MDL Number: MFCD00133230
• PubChem SID: 162249624; 24896105
• PubChem CID: 16219527

CALCULATED PROPERTIES

• Acid pKa: 0.23738626
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -14.319474
• LogD (pH = 7.4): -19.440441
• 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

Product Information

• Empirical Formula (Hill Notation): C6H16O18P4

DETAILS

Sigma Aldrich - I7015

Application
Used to study the hormonal control of Ca2+-dependent processes.