8-(6-bromanyl-1,3-benzodioxol-5-yl)-3-butyl-7-methyl-purine-2,6-dione

Systemtic Name: 8-(6-bromanyl-1,3-benzodioxol-5-yl)-3-butyl-7-methyl-purine-2,6-dione Openeye Name: 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methyl-xanthine Formula: C17H17BrN4O4 MolecularWeight: 421.24528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C=C3Br)OCO4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C=C3Br)OCO4)C

InChI

InChI=1S/C17H17BrN4O4/c1-3-4-5-22-15-13(16(23)20-17(22)24)21(2)14(19-15)9-6-11-12(7-10(9)18)26-8-25-11/h6-7H,3-5,8H2,1-2H3,(H,20,23,24)