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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 3-methylbenzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 3-methylbenzoate CAS Name: 3-methylbenzoic 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-methylbenzoate Traditional Name: 3-methylbenzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c1-4-6-11-25-18-17(19(26)23-21(25)28)24(10-5-2)16(22-18)13-29-20(27)15-9-7-8-14(3)12-15/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,23,26,28)