[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-acetamidobenzoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-acetamidobenzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-acetamidobenzoate CAS Name: 4-acetamidobenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-acetamidobenzoate Traditional Name: 4-acetamidobenzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H27N5O5 MolecularWeight: 441.48028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N5O5/c1-4-6-12-27-19-18(20(29)25-22(27)31)26(11-5-2)17(24-19)13-32-21(30)15-7-9-16(10-8-15)23-14(3)28/h7-10H,4-6,11-13H2,1-3H3,(H,23,28)(H,25,29,31)