(2R,3S,4R)-2-(hydroxymethyl)-5-[(3-nitrophenyl)amino]oxolane-3,4-diol

• ChemBase ID: 185991
• Molecular Formular: C11H14N2O6
• Molecular Mass: 270.23866
• Monoisotopic Mass: 270.08518618
• SMILES: C1([C@@H]([C@@H]([C@H](O1)CO)O)O)Nc1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O6/c14-5-8-9(15)10(16)11(19-8)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9-,10-,11?/m1/s1
• InChIKey: PJTVTWRIKMCPKR-QHPFDFDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-2-(hydroxymethyl)-5-[(3-nitrophenyl)amino]oxolane-3,4-diol
• IUPAC Traditional name: (2R,3S,4R)-2-(hydroxymethyl)-5-[(3-nitrophenyl)amino]oxolane-3,4-diol

Database IDs

• PubChem SID: 164241901
• PubChem CID: 16396436

CALCULATED PROPERTIES

• Acid pKa: 11.293117
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.39761975
• LogD (pH = 7.4): -0.397672
• Log P: -0.39761907
• Molar Refractivity: 65.2761 cm^3
• Polarizability: 24.56324 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds