(2R,3R,4R,5S,6R)-3-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase ID: 186018
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)/N=C/c1ccc(N(C)C)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)/N=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H22N2O5/c1-17(2)10-5-3-9(4-6-10)7-16-12-14(20)13(19)11(8-18)22-15(12)21/h3-7,11-15,18-21H,8H2,1-2H3/b16-7+/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: HJAWJHKKIRRCDA-AIGFSCLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-3-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: (2R,3R,4R,5S,6R)-3-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-6-(hydroxymethyl)oxane-2,4,5-triol

Database IDs

• PubChem SID: 164241928
• PubChem CID: 11870679

CALCULATED PROPERTIES

• Acid pKa: 11.458677
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.9181297
• LogD (pH = 7.4): -1.1573671
• Log P: -0.38383254
• Molar Refractivity: 81.6865 cm^3
• Polarizability: 31.268156 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds