N-methyl-4-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenoxy)pyridine-2-carboxamide

• ChemBase ID: 173260
• Molecular Formular: C19H23N3O7
• Molecular Mass: 405.40182
• Monoisotopic Mass: 405.15360009
• SMILES: c1(ccc(cc1)Oc1ccnc(c1)C(=O)NC)N[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
• Canonical SMILES: OC[C@@H]1O[C@@H](Nc2ccc(cc2)Oc2ccnc(c2)C(=O)NC)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H23N3O7/c1-20-18(27)13-8-12(6-7-21-13)28-11-4-2-10(3-5-11)22-19-17(26)16(25)15(24)14(9-23)29-19/h2-8,14-17,19,22-26H,9H2,1H3,(H,20,27)/t14-,15-,16+,17-,19-/m1/s1
• InChIKey: MYVFDCVZTFEYRH-OGJJZOIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenoxy)pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-4-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenoxy)pyridine-2-carboxamide
• Synonyms: 1-[4-[[2-[(Methylamino)carbonyl]-4-pyridinyl]oxy]phenyl]amino-1-deoxy-β-D-glucopyranose

Database IDs

• PubChem SID: 164229170
• PubChem CID: 71750179

CALCULATED PROPERTIES

• Acid pKa: 12.290709
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.2253014
• LogD (pH = 7.4): -1.225164
• Log P: -1.2251568
• Molar Refractivity: 101.6009 cm^3
• Polarizability: 39.213875 Å^3
• Polar Surface Area: 153.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid