[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]methyl (E)-3-phenylprop-2-enoate

Systemtic Name: [1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]methyl (E)-3-phenylprop-2-enoate Openeye Name: (3-isobutyl-1-methyl-2,6-dioxo-purin-7-yl)methyl (E)-3-phenylprop-2-enoate CAS Name: (E)-3-phenyl-2-propenoic acid [1-methyl-3-(2-methylpropyl)-2,6-dioxo-7-purinyl]methyl ester IUPAC Name: [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl (E)-3-phenylprop-2-enoate Traditional Name: (E)-3-phenylacrylic acid (3-isobutyl-2,6-diketo-1-methyl-purin-7-yl)methyl ester Formula: C20H22N4O4 MolecularWeight: 382.41308

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)COC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)COC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C20H22N4O4/c1-14(2)11-24-18-17(19(26)22(3)20(24)27)23(12-21-18)13-28-16(25)10-9-15-7-5-4-6-8-15/h4-10,12,14H,11,13H2,1-3H3/b10-9+