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

• ChemBase ID: 193779
• Molecular Formular: C13H18N2O7
• Molecular Mass: 314.29122
• Monoisotopic Mass: 314.11140093
• SMILES: c1([N+](=O)[O-])c(NC2[C@@H]([C@H]([C@@H](CO2)O)O)O)ccc(c1)OCC
• Canonical SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])NC1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(16)6-22-13/h3-5,10-14,16-18H,2,6H2,1H3/t10-,11+,12-,13?/m1/s1
• InChIKey: AMZORTHDRNMFTE-DAAZQVBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249689
• PubChem CID: 16398182

CALCULATED PROPERTIES

• Acid pKa: 9.797896
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.45149684
• LogD (pH = 7.4): 0.4498701
• Log P: 0.4515176
• Molar Refractivity: 76.4879 cm^3
• Polarizability: 28.939262 Å^3
• Polar Surface Area: 137.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds