N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

• ChemBase ID: 175294
• Molecular Formular: C14H18N2O8
• Molecular Mass: 342.30132
• Monoisotopic Mass: 342.10631555
• SMILES: c1c(ccc(c1)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)NC(=O)C)[N+](=O)[O-]
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: OMRLTNCLYHKQCK-RGDJUOJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
• IUPAC Traditional name: α-D-GalNAc-OC6H4NO2-p
• Synonyms: 4-Νitrophenyl 2-(acetylamino)-2-deoxy-α-D-galactopyranoside; p-Nitrophenyl N-acetyl-α-D-galactosaminoside; p-Nitrophenyl-α-N-acetylgalactosamine; GalNAc-α-PNP; p-Nitrophenyl 2-Acetamido-2-deoxy-α-D-galactopyranoside

Database IDs

• CAS Number: 23646-68-6
• PubChem SID: 164231204
• PubChem CID: 90220

CALCULATED PROPERTIES

• Acid pKa: 11.628232
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.94643915
• LogD (pH = 7.4): -0.9464615
• Log P: -0.9464386
• Molar Refractivity: 78.6093 cm^3
• Polarizability: 30.910494 Å^3
• Polar Surface Area: 154.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 229-231°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer