5-{5-hydroxy-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl}-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 221151
• Molecular Formular: C16H20N4O6
• Molecular Mass: 364.3532
• Monoisotopic Mass: 364.13828438
• SMILES: c12c(=O)n(c(=O)n(c1CC(c1c(=O)n(c(=O)n(c1C)C)C)OC2O)C)C
• Canonical SMILES: OC1OC(Cc2c1c(=O)n(c(=O)n2C)C)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H20N4O6/c1-7-10(12(21)19(4)15(24)17(7)2)9-6-8-11(14(23)26-9)13(22)20(5)16(25)18(8)3/h9,14,23H,6H2,1-5H3
• InChIKey: GEITXJAJGBWDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-hydroxy-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl}-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{5-hydroxy-1,3-dimethyl-2,4-dioxo-5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl}-1,3,6-trimethylpyrimidine-2,4-dione

Database IDs

• PubChem SID: 164277061
• PubChem CID: 12686235

CALCULATED PROPERTIES

• Acid pKa: 11.5570965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7933005
• LogD (pH = 7.4): -1.7933303
• Log P: -1.7933002
• Molar Refractivity: 90.765 cm^3
• Polarizability: 33.90241 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds