5-[({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 182754
• Molecular Formular: C19H17N7O5
• Molecular Mass: 423.38218
• Monoisotopic Mass: 423.12911668
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(NC=C2C(=O)N(C(=O)N(C2=O)C)C)cc1)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=CNc2ccc3c(c2)nc2c(n3)c(=O)n(c(=O)n2C)C)C1=O
• InChI: InChI=1S/C19H17N7O5/c1-23-14-13(17(29)26(4)18(23)30)21-11-6-5-9(7-12(11)22-14)20-8-10-15(27)24(2)19(31)25(3)16(10)28/h5-8,20H,1-4H3
• InChIKey: FSVYCVYICNMHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[({1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl}amino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164238664
• PubChem CID: 5661997

CALCULATED PROPERTIES

• Acid pKa: 12.480858
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.36090985
• LogD (pH = 7.4): -0.360913
• Log P: -0.36090958
• Molar Refractivity: 107.1789 cm^3
• Polarizability: 40.572487 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds