[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 3-phenylpropanoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 3-phenylpropanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 3-phenylpropanoate CAS Name: 3-phenylpropanoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenylpropanoate Traditional Name: 3-phenylpropionic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CCC3=CC=CC=C3)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CCC3=CC=CC=C3)CCC

InChI

InChI=1S/C22H28N4O4/c1-3-5-14-26-20-19(21(28)24-22(26)29)25(13-4-2)17(23-20)15-30-18(27)12-11-16-9-7-6-8-10-16/h6-10H,3-5,11-15H2,1-2H3,(H,24,28,29)