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

• ChemBase ID: 185061
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: C1([C@@H]([C@@H]([C@H](O1)CO)O)O)Nc1c(cc([N+](=O)[O-])cc1)C
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O6/c1-6-4-7(14(18)19)2-3-8(6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10-,11-,12?/m1/s1
• InChIKey: NOKJZZUEVOXWAS-KBIHSYGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240971
• PubChem CID: 16396170

CALCULATED PROPERTIES

• Acid pKa: 11.209244
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.115801506
• LogD (pH = 7.4): 0.11573815
• Log P: 0.11580232
• Molar Refractivity: 70.3173 cm^3
• Polarizability: 26.306974 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds