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

• ChemBase ID: 184515
• Molecular Formular: C12H16N2O7
• Molecular Mass: 300.26464
• Monoisotopic Mass: 300.09575086
• SMILES: C1([C@H]([C@@H]([C@H](O1)CO)O)O)Nc1c([N+](=O)[O-])cc(cc1)OC
• Canonical SMILES: OC[C@H]1OC([C@H]([C@@H]1O)O)Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C12H16N2O7/c1-20-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(5-15)21-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10-,11+,12?/m1/s1
• InChIKey: FWQYZYBZRPETDU-YIBTVLSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240425
• PubChem CID: 16395998

CALCULATED PROPERTIES

• Acid pKa: 9.794149
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.0946887
• LogD (pH = 7.4): 0.09304793
• Log P: 0.09470966
• Molar Refractivity: 71.7393 cm^3
• Polarizability: 27.125687 Å^3
• Polar Surface Area: 137.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds