8-amino-3-(1-phenylethyl)-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 218605
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc1c(n2)cc(N)cc1)C(c1ccccc1)C
• Canonical SMILES: Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)[nH]1)C(c1ccccc1)C
• InChI: InChI=1S/C18H15N5O2/c1-10(11-5-3-2-4-6-11)23-17(24)15-16(22-18(23)25)21-14-9-12(19)7-8-13(14)20-15/h2-10H,19H2,1H3,(H,21,22,25)
• InChIKey: YZGKXCBLMXDATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-3-(1-phenylethyl)-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: 8-amino-3-(1-phenylethyl)-1H-benzo[g]pteridine-2,4-dione

Database IDs

• PubChem SID: 164274515
• PubChem CID: 16408558

CALCULATED PROPERTIES

• Acid pKa: 10.701026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2384944
• LogD (pH = 7.4): 3.238675
• Log P: 3.2388864
• Molar Refractivity: 93.7385 cm^3
• Polarizability: 35.616604 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds