(2R,3R,4R)-2-(1,2-dihydroxyethyl)-5-[(2-methyl-4-nitrophenyl)amino]oxolane-3,4-diol

• ChemBase ID: 184899
• Molecular Formular: C13H18N2O7
• Molecular Mass: 314.29122
• Monoisotopic Mass: 314.11140093
• SMILES: C1(O[C@@H]([C@@H]([C@H]1O)O)C(O)CO)Nc1c(cc([N+](=O)[O-])cc1)C
• Canonical SMILES: OCC([C@H]1OC([C@@H]([C@H]1O)O)Nc1ccc(cc1C)[N+](=O)[O-])O
• InChI: InChI=1S/C13H18N2O7/c1-6-4-7(15(20)21)2-3-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9?,10-,11-,12-,13?/m1/s1
• InChIKey: VCSKAKIULNIBRN-UVXZLIQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-2-(1,2-dihydroxyethyl)-5-[(2-methyl-4-nitrophenyl)amino]oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4R)-2-(1,2-dihydroxyethyl)-5-[(2-methyl-4-nitrophenyl)amino]oxolane-3,4-diol

Database IDs

• PubChem SID: 164240809
• PubChem CID: 16396119

CALCULATED PROPERTIES

• Acid pKa: 11.205268
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.51453346
• LogD (pH = 7.4): -0.5145974
• Log P: -0.5145326
• Molar Refractivity: 76.2798 cm^3
• Polarizability: 28.81519 Å^3
• Polar Surface Area: 148.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds