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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-(2-chlorophenyl)sulfanylethanoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 2-(2-chlorophenyl)sulfanylacetate CAS Name: 2-[(2-chlorophenyl)thio]acetic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-chlorophenyl)sulfanylacetate Traditional Name: 2-[(2-chlorophenyl)thio]acetic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C20H23ClN4O4S MolecularWeight: 450.93902

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN4O4S/c1-3-5-10-25-18-17(19(27)23-20(25)28)24(4-2)15(22-18)11-29-16(26)12-30-14-9-7-6-8-13(14)21/h6-9H,3-5,10-12H2,1-2H3,(H,23,27,28)