(E)-N,N-dimethyl-N'-{1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}methanimidamide

• ChemBase ID: 188248
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(/N=C/N(C)C)c(c1)C)C
• Canonical SMILES: CN(/C=N/c1cc2nc3n(C)c(=O)n(c(=O)c3nc2cc1C)C)C
• InChI: InChI=1S/C16H18N6O2/c1-9-6-11-12(7-10(9)17-8-20(2)3)19-14-13(18-11)15(23)22(5)16(24)21(14)4/h6-8H,1-5H3/b17-8+
• InChIKey: JXLHNKRVUZGAGU-CAOOACKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N,N-dimethyl-N'-{1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}methanimidamide
• IUPAC Traditional name: (E)-N,N-dimethyl-N'-{1,3,7-trimethyl-2,4-dioxobenzo[g]pteridin-8-yl}methanimidamide

Database IDs

• PubChem SID: 164244158
• PubChem CID: 3706774

CALCULATED PROPERTIES

• Polarizability: 34.03703 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5022649
• LogD (pH = 7.4): 0.13530657
• Log P: 1.2605294
• Molar Refractivity: 91.0182 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds