[3-butyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl (E)-3-phenylprop-2-enoate

Systemtic Name: [3-butyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl (E)-3-phenylprop-2-enoate Openeye Name: (3-butyl-7-isopentyl-2,6-dioxo-purin-8-yl)methyl (E)-3-phenylprop-2-enoate CAS Name: (E)-3-phenyl-2-propenoic acid [3-butyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]methyl ester IUPAC Name: [3-butyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl (E)-3-phenylprop-2-enoate Traditional Name: (E)-3-phenylacrylic acid (3-butyl-7-isoamyl-2,6-diketo-purin-8-yl)methyl ester Formula: C24H30N4O4 MolecularWeight: 438.5194

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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)CCC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C24H30N4O4/c1-4-5-14-28-22-21(23(30)26-24(28)31)27(15-13-17(2)3)19(25-22)16-32-20(29)12-11-18-9-7-6-8-10-18/h6-12,17H,4-5,13-16H2,1-3H3,(H,26,30,31)/b12-11+