ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate

• ChemBase ID: 80176
• Molecular Formular: C11H13BrN4O4
• Molecular Mass: 345.14932
• Monoisotopic Mass: 344.01201692
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H13BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3
• InChIKey: KOUDKMQKKXZWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate
• IUPAC Traditional name: ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• Synonyms: ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate

Database IDs

• MDL Number: MFCD00829242
• PubChem SID: 162067296
• PubChem CID: 736432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49910685
• LogD (pH = 7.4): 0.49910685
• Log P: 0.49910685
• Molar Refractivity: 73.0583 cm^3
• Polarizability: 27.435171 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true