8-[(E)-2-(6-bromanyl-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione

Systemtic Name: 8-[(E)-2-(6-bromanyl-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione Openeye Name: 8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)vinyl]-1,3-diethyl-7-methyl-purine-2,6-dione CAS Name: 8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione IUPAC Name: 8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione Traditional Name: 8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)vinyl]-1,3-diethyl-7-methyl-xanthine Formula: C19H19BrN4O4 MolecularWeight: 447.28256

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC4=C(C=C3Br)OCO4)C

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC4=C(C=C3Br)OCO4)C

InChI

InChI=1S/C19H19BrN4O4/c1-4-23-17-16(18(25)24(5-2)19(23)26)22(3)15(21-17)7-6-11-8-13-14(9-12(11)20)28-10-27-13/h6-9H,4-5,10H2,1-3H3/b7-6+