(3S,4S,5S,6R)-2-[(4-ethoxy-2-nitrophenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 193543
• Molecular Formular: C14H20N2O8
• Molecular Mass: 344.3172
• Monoisotopic Mass: 344.12196561
• SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Nc1c([N+](=O)[O-])cc(cc1)OCC
• Canonical SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])NC1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H20N2O8/c1-2-23-7-3-4-8(9(5-7)16(21)22)15-14-13(20)12(19)11(18)10(6-17)24-14/h3-5,10-15,17-20H,2,6H2,1H3/t10-,11-,12+,13+,14?/m1/s1
• InChIKey: WBWUDFNTAWEUMS-JABUTEAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5S,6R)-2-[(4-ethoxy-2-nitrophenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (3S,4S,5S,6R)-2-[(4-ethoxy-2-nitrophenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164249453
• PubChem CID: 16398132

CALCULATED PROPERTIES

• Acid pKa: 9.790117
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.17883849
• LogD (pH = 7.4): -0.18049458
• Log P: -0.17881733
• Molar Refractivity: 82.4504 cm^3
• Polarizability: 31.448202 Å^3
• Polar Surface Area: 157.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds