methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase ID: 209824
• Molecular Formular: C16H14N2O6
• Molecular Mass: 330.29216
• Monoisotopic Mass: 330.08518618
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1ccncc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccncc1)oc(cc2=O)CO
• InChI: InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-2-4-18-5-3-8)14-13(24-15(12)17)10(20)6-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3
• InChIKey: WHKVAAZMQSDZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H-pyrano[3,2-b]pyran-3-carboxylate

Database IDs

• PubChem SID: 164265734
• PubChem CID: 4835899

CALCULATED PROPERTIES

• Acid pKa: 14.347339
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.49911734
• LogD (pH = 7.4): -0.3899657
• Log P: -0.3883271
• Molar Refractivity: 94.8355 cm^3
• Polarizability: 31.594183 Å^3
• Polar Surface Area: 120.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds