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

• ChemBase ID: 184744
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: C1([C@@H]([C@@H]([C@H](O1)CO)O)O)Nc1c([N+](=O)[O-])cc(cc1)C
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)Nc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C12H16N2O6/c1-6-2-3-7(8(4-6)14(18)19)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: OKHAGBCTHFBJQD-KBIHSYGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240654
• PubChem CID: 16396073

CALCULATED PROPERTIES

• Acid pKa: 9.756346
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.76577944
• LogD (pH = 7.4): 0.7639898
• Log P: 0.7658023
• Molar Refractivity: 70.3173 cm^3
• Polarizability: 26.30879 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