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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate CAS Name: 3-[(4-chlorophenyl)thio]propanoic 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-(4-chlorophenyl)sulfanylpropanoate Traditional Name: 3-[(4-chlorophenyl)thio]propionic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H27ClN4O4S MolecularWeight: 478.99218

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CCSC3=CC=C(C=C3)Cl)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CCSC3=CC=C(C=C3)Cl)CCC

InChI

InChI=1S/C22H27ClN4O4S/c1-3-5-12-27-20-19(21(29)25-22(27)30)26(11-4-2)17(24-20)14-31-18(28)10-13-32-16-8-6-15(23)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,25,29,30)