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

Systemtic Name: 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[(E)-2-(3-bromophenyl)vinyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(2-hydroxyethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[(E)-2-(3-bromophenyl)vinyl]-3-(2-hydroxyethyl)-7-methyl-1-propargyl-xanthine Formula: C19H17BrN4O3 MolecularWeight: 429.26728

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CCO)CC#C)C=CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCO)CC#C)/C=C/C3=CC(=CC=C3)Br

InChI

InChI=1S/C19H17BrN4O3/c1-3-9-24-18(26)16-17(23(10-11-25)19(24)27)21-15(22(16)2)8-7-13-5-4-6-14(20)12-13/h1,4-8,12,25H,9-11H2,2H3/b8-7+