8-[(E)-2-(3-bromophenyl)ethenyl]-7-methyl-3-(3-oxidanylpropyl)-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[(E)-2-(3-bromophenyl)ethenyl]-7-methyl-3-(3-oxidanylpropyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[(E)-2-(3-bromophenyl)vinyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[(E)-2-(3-bromophenyl)vinyl]-3-(3-hydroxypropyl)-7-methyl-1-propargyl-xanthine Formula: C20H19BrN4O3 MolecularWeight: 443.29386

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)C=CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)/C=C/C3=CC(=CC=C3)Br

InChI

InChI=1S/C20H19BrN4O3/c1-3-10-25-19(27)17-18(24(20(25)28)11-5-12-26)22-16(23(17)2)9-8-14-6-4-7-15(21)13-14/h1,4,6-9,13,26H,5,10-12H2,2H3/b9-8+