6-{1,2-dihydroxy-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propyl}-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid amine

• ChemBase ID: 103405
• Molecular Formular: C21H28N2O11
• Molecular Mass: 484.45382
• Monoisotopic Mass: 484.16930973
• SMILES: N.CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)COc1cc2c(cc1)c(C)cc(=O)o2)C(=O)O
• Canonical SMILES: CC(=O)NC1C(O)CC(OC1C(C(COc1ccc2c(c1)oc(=O)cc2C)O)O)(O)C(=O)O.N
• InChI: InChI=1S/C21H25NO11.H3N/c1-9-5-16(26)32-15-6-11(3-4-12(9)15)31-8-14(25)18(27)19-17(22-10(2)23)13(24)7-21(30,33-19)20(28)29;/h3-6,13-14,17-19,24-25,27,30H,7-8H2,1-2H3,(H,22,23)(H,28,29);1H3
• InChIKey: HPDIEBHUDIBLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1,2-dihydroxy-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propyl}-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid amine
• IUPAC Traditional name: 6-{1,2-dihydroxy-3-[(4-methyl-2-oxochromen-7-yl)oxy]propyl}-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid amine
• Synonyms: 4-METHYLUMBELLIFERYL-N-ACETYL-α-D-NEURAMINIDE

Database IDs

• PubChem SID: 162105834
• PubChem CID: 44134829

CALCULATED PROPERTIES

• Acid pKa: 2.7857552
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -3.7737439
• LogD (pH = 7.4): -4.6155267
• Log P: -1.1202775
• Molar Refractivity: 107.813896 cm^3
• Polarizability: 42.96316 Å^3
• Polar Surface Area: 192.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151682

Ammonium Salt Substrate for the fluorimetric, phosphorimetric and spectrophotometric assay of neuraminidases