[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-(4-bromophenyl)sulfanylethanoate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-(4-bromophenyl)sulfanylethanoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 2-(4-bromophenyl)sulfanylacetate CAS Name: 2-[(4-bromophenyl)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-(4-bromophenyl)sulfanylacetate Traditional Name: 2-[(4-bromophenyl)thio]acetic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C20H23BrN4O4S MolecularWeight: 495.39002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CSC3=CC=C(C=C3)Br)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CSC3=CC=C(C=C3)Br)CC

InChI

InChI=1S/C20H23BrN4O4S/c1-3-5-10-25-18-17(19(27)23-20(25)28)24(4-2)15(22-18)11-29-16(26)12-30-14-8-6-13(21)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,23,27,28)