8-bromo-1,3-dimethyl-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 71686
• Molecular Formular: C10H13BrN4O2
• Molecular Mass: 301.13982
• Monoisotopic Mass: 300.02218768
• SMILES: n1(c(=O)n(C)c2c(c1=O)n(c(n2)Br)C(C)C)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(C(C)C)c(n2)Br
• InChI: InChI=1S/C10H13BrN4O2/c1-5(2)15-6-7(12-9(15)11)13(3)10(17)14(4)8(6)16/h5H,1-4H3
• InChIKey: OYOSTJSOFBEGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,3-dimethyl-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-isopropyl-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-Bromo-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 8-bromo-7-isopropyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

Database IDs

• PubChem SID: 162103729
• PubChem CID: 706845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2918046
• LogD (pH = 7.4): 1.2918046
• Log P: 1.2918046
• Molar Refractivity: 66.6234 cm^3
• Polarizability: 24.590088 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT