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

• ChemBase ID: 207998
• Molecular Formular: C17H16N2O6
• Molecular Mass: 344.31874
• Monoisotopic Mass: 344.10083624
• SMILES: c12c(C(C(=C(O1)N)C(=O)OCC)c1ccncc1)oc(cc2=O)CO
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccncc1)oc(cc2=O)CO
• InChI: InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-3-5-19-6-4-9)15-14(25-16(13)18)11(21)7-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3
• InChIKey: CGDIUDWDJCPVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263908
• PubChem CID: 3156536

CALCULATED PROPERTIES

• Acid pKa: 14.347339
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.14230862
• LogD (pH = 7.4): -0.033157755
• Log P: -0.03151915
• Molar Refractivity: 99.5841 cm^3
• Polarizability: 33.420624 Å^3
• Polar Surface Area: 120.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds