[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl (E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl (E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl (E)-3-(5-bromo-2-methoxy-phenyl)prop-2-enoate CAS Name: (E)-3-(5-bromo-2-methoxyphenyl)-2-propenoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate Traditional Name: (E)-3-(5-bromo-2-methoxy-phenyl)acrylic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C21H23BrN4O5 MolecularWeight: 491.33512

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23BrN4O5/c1-4-5-10-26-19-18(20(28)24-21(26)29)25(2)16(23-19)12-31-17(27)9-6-13-11-14(22)7-8-15(13)30-3/h6-9,11H,4-5,10,12H2,1-3H3,(H,24,28,29)/b9-6+