3-{[3-(4-ethoxyphenyl)-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl]carbamoyl}propanoic acid

• ChemBase ID: 191327
• Molecular Formular: C22H19N5O6
• Molecular Mass: 449.41616
• Monoisotopic Mass: 449.13353335
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc1c(n2)cc(NC(=O)CCC(=O)O)cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)nc1c(n2)cc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C22H19N5O6/c1-2-33-14-6-4-13(5-7-14)27-21(31)19-20(26-22(27)32)25-16-11-12(3-8-15(16)24-19)23-17(28)9-10-18(29)30/h3-8,11H,2,9-10H2,1H3,(H,23,28)(H,29,30)(H,25,26,32)
• InChIKey: GODZUBTVFLDRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-ethoxyphenyl)-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(4-ethoxyphenyl)-2,4-dioxo-1H-benzo[g]pteridin-8-yl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164247237
• PubChem CID: 6065096

CALCULATED PROPERTIES

• Acid pKa: 3.7200825
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.41700715
• LogD (pH = 7.4): -1.1014752
• Log P: 2.1964324
• Molar Refractivity: 116.7524 cm^3
• Polarizability: 44.490196 Å^3
• Polar Surface Area: 150.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds