(2E)-3-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 183843
• Molecular Formular: C16H13N5O5
• Molecular Mass: 355.30492
• Monoisotopic Mass: 355.09166854
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(NC(=O)/C=C/C(=O)O)cc1)C
• Canonical SMILES: OC(=O)/C=C/C(=O)Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H13N5O5/c1-20-14-13(15(25)21(2)16(20)26)18-9-4-3-8(7-10(9)19-14)17-11(22)5-6-12(23)24/h3-7H,1-2H3,(H,17,22)(H,23,24)/b6-5+
• InChIKey: JVCQIJODMUKXHI-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl}carbamoyl)prop-2-enoic acid

Database IDs

• PubChem SID: 164239753
• PubChem CID: 1047662

CALCULATED PROPERTIES

• Acid pKa: 3.085025
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8235344
• LogD (pH = 7.4): -2.9026148
• Log P: 0.56097186
• Molar Refractivity: 89.9489 cm^3
• Polarizability: 33.843422 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds