9-(acetyloxy)-5-acetamido-4,6,7,8-tetrahydroxy-2-oxononanoic acid amine

• ChemBase ID: 131719
• Molecular Formular: C13H24N2O10
• Molecular Mass: 368.33706
• Monoisotopic Mass: 368.14309498
• SMILES: CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(COC(=O)C)O)O)O.N
• Canonical SMILES: CC(=O)OCC(C(C(C(C(CC(=O)C(=O)O)O)NC(=O)C)O)O)O.N
• InChI: InChI=1S/C13H21NO10.H3N/c1-5(15)14-10(7(17)3-8(18)13(22)23)12(21)11(20)9(19)4-24-6(2)16;/h7,9-12,17,19-21H,3-4H2,1-2H3,(H,14,15)(H,22,23);1H3
• InChIKey: JSQZNJARUMGBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(acetyloxy)-5-acetamido-4,6,7,8-tetrahydroxy-2-oxononanoic acid amine
• IUPAC Traditional name: 9-(acetyloxy)-5-acetamido-4,6,7,8-tetrahydroxy-2-oxononanoic acid amine
• Synonyms: 9-O-Acetylsialic acid; N,9-O-Diacetylneuraminic acid ammonium salt

Database IDs

• CAS Number: 148067-22-5
• PubChem SID: 162225996
• PubChem CID: 71308468

CALCULATED PROPERTIES

• Acid pKa: 2.9526515
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -6.0186305
• LogD (pH = 7.4): -6.9929166
• Log P: -3.512946
• Molar Refractivity: 74.4566 cm^3
• Polarizability: 30.203238 Å^3
• Polar Surface Area: 190.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - D6876

Biochem/physiol Actions
Determinant of cell surface receptors for influenza viruses.