8-[(E)-2-(3-bromanyl-4-methoxy-phenyl)ethenyl]-7-methyl-1,3-dipropyl-purine-2,6-dione

Systemtic Name: 8-[(E)-2-(3-bromanyl-4-methoxy-phenyl)ethenyl]-7-methyl-1,3-dipropyl-purine-2,6-dione Openeye Name: 8-[(E)-2-(3-bromo-4-methoxy-phenyl)vinyl]-7-methyl-1,3-dipropyl-purine-2,6-dione CAS Name: 8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione IUPAC Name: 8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione Traditional Name: 8-[(E)-2-(3-bromo-4-methoxy-phenyl)vinyl]-7-methyl-1,3-dipropyl-xanthine Formula: C21H25BrN4O3 MolecularWeight: 461.3522

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)Br)C

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)Br)C

InChI

InChI=1S/C21H25BrN4O3/c1-5-11-25-19-18(20(27)26(12-6-2)21(25)28)24(3)17(23-19)10-8-14-7-9-16(29-4)15(22)13-14/h7-10,13H,5-6,11-12H2,1-4H3/b10-8+