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

• ChemBase ID: 193600
• Molecular Formular: C13H18N2O7
• Molecular Mass: 314.29122
• Monoisotopic Mass: 314.11140093
• SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Nc1c(cc([N+](=O)[O-])cc1)C
• Canonical SMILES: OC[C@H]1OC(Nc2ccc(cc2C)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18N2O7/c1-6-4-7(15(20)21)2-3-8(6)14-13-12(19)11(18)10(17)9(5-16)22-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10-,11+,12+,13?/m1/s1
• InChIKey: WVPFNBBQRHGUHM-BWOQGFTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249510
• PubChem CID: 16398143

CALCULATED PROPERTIES

• Acid pKa: 11.2031765
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.51453346
• LogD (pH = 7.4): -0.5145977
• Log P: -0.5145326
• Molar Refractivity: 76.2798 cm^3
• Polarizability: 28.81519 Å^3
• Polar Surface Area: 148.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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