6,7-dimethyl-1,2,3,4-tetrahydropteridine-2,4-dione

• ChemBase ID: 815939
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(c(nc2[nH]c(=O)[nH]c(=O)c2n1)C)C
• Canonical SMILES: Cc1nc2c(nc1C)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C8H8N4O2/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)
• InChIKey: YVGIYQOPTPWNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-1,2,3,4-tetrahydropteridine-2,4-dione
• IUPAC Traditional name: 6,7-dimethyl-1,3-dihydropteridine-2,4-dione
• Synonyms: 6,7-DIMETHYLPTERIDINE-2,4(1H,3H)-DIONE

Database IDs

• CAS Number: 5774-32-3

CALCULATED PROPERTIES

• Acid pKa: 8.843129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20445606
• LogD (pH = 7.4): 0.18945657
• Log P: 0.20465092
• Molar Refractivity: 48.5868 cm^3
• Polarizability: 17.361538 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%