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

Systemtic Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylbutanoate Openeye Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylbutanoate CAS Name: 2-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-8-purinyl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate Traditional Name: 2-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-purin-8-yl]thio]butyric acid ethyl ester Formula: C19H21BrN4O4S MolecularWeight: 481.36344

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OCC)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCC(C(=O)OCC)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C19H21BrN4O4S/c1-4-13(17(26)28-5-2)29-19-21-15-14(16(25)22-18(27)23(15)3)24(19)10-11-7-6-8-12(20)9-11/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,27)