1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-5-ium-5-olate

• ChemBase ID: 182454
• Molecular Formular: C12H10N4O3
• Molecular Mass: 258.2328
• Monoisotopic Mass: 258.0752902
• SMILES: c12[n+](c3c(nc1n(c(=O)n(c2=O)C)C)cccc3)[O-]
• Canonical SMILES: [O-][n+]1c2ccccc2nc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H10N4O3/c1-14-10-9(11(17)15(2)12(14)18)16(19)8-6-4-3-5-7(8)13-10/h3-6H,1-2H3
• InChIKey: MVKNYUICWFRHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-5-ium-5-olate
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxobenzo[g]pteridin-5-ium-5-olate

Database IDs

• PubChem SID: 164238364
• PubChem CID: 928025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.093548715
• LogD (pH = 7.4): 0.093548715
• Log P: 0.093548715
• Molar Refractivity: 67.2481 cm^3
• Polarizability: 25.408667 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds