8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 797503
• Molecular Formular: C10H9BrN4O2
• Molecular Mass: 297.10806
• Monoisotopic Mass: 295.99088755
• SMILES: c1(n(c2c(=O)[nH]c(=O)n(c2n1)C)CC#CC)Br
• Canonical SMILES: CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
• InChIKey: HFZOBQSHTNNKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1H-purine-2,6-dione
• Synonyms: 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione

Database IDs

• CAS Number: 666816-98-4

CALCULATED PROPERTIES

• Acid pKa: 9.205159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3591739
• LogD (pH = 7.4): 1.3525871
• Log P: 1.3592587
• Molar Refractivity: 65.6403 cm^3
• Polarizability: 23.60655 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%