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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(2-chlorophenyl)sulfanylethanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-(2-chlorophenyl)sulfanylacetate CAS Name: 2-[(2-chlorophenyl)thio]acetic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-chlorophenyl)sulfanylacetate Traditional Name: 2-[(2-chlorophenyl)thio]acetic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H25ClN4O4S MolecularWeight: 464.9656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CSC3=CC=CC=C3Cl)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CSC3=CC=CC=C3Cl)CCC

InChI

InChI=1S/C21H25ClN4O4S/c1-3-5-11-26-19-18(20(28)24-21(26)29)25(10-4-2)16(23-19)12-30-17(27)13-31-15-9-7-6-8-14(15)22/h6-9H,3-5,10-13H2,1-2H3,(H,24,28,29)