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

• ChemBase ID: 133481
• Molecular Formular: C6H16NO9P
• Molecular Mass: 277.166301
• Monoisotopic Mass: 277.05626773
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)O.N
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O.N
• InChI: InChI=1S/C6H13O9P.H3N/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14;/h1-11H,(H2,12,13,14);1H3/t1-,2-,3-,4+,5-,6-;/m0./s1
• InChIKey: REMBBOONLXQKLK-SUBVTSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid amine
• IUPAC Traditional name: amine myo-inositol 4-phosphate
• Synonyms: D-myo-Inositol 4-mono-phos-phate ammonium salt; D-肌醇-4-单磷酸酯 铵盐

Database IDs

• CAS Number: 69256-52-6(freeacid)
• MDL Number: MFCD00213750
• PubChem SID: 24895925; 162227758
• PubChem CID: 45052533

CALCULATED PROPERTIES

• Acid pKa: 1.1625723
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -6.356896
• LogD (pH = 7.4): -7.4856567
• Log P: -3.9055758
• Molar Refractivity: 46.6479 cm^3
• Polarizability: 19.732754 Å^3
• Polar Surface Area: 167.91 Å^2
• Rotatable Bonds: 2
• 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