[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl (E)-3-(3-bromophenyl)prop-2-enoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl (E)-3-(3-bromophenyl)prop-2-enoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate CAS Name: (E)-3-(3-bromophenyl)-2-propenoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate Traditional Name: (E)-3-(3-bromophenyl)acrylic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H25BrN4O4 MolecularWeight: 489.3623

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C=CC3=CC(=CC=C3)Br)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)/C=C/C3=CC(=CC=C3)Br)CCC

InChI

InChI=1S/C22H25BrN4O4/c1-3-5-12-27-20-19(21(29)25-22(27)30)26(11-4-2)17(24-20)14-31-18(28)10-9-15-7-6-8-16(23)13-15/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,25,29,30)/b10-9+