ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)-1-prop-2-ynyl-purin-8-yl]sulfanylbutanoate

Systemtic Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)-1-prop-2-ynyl-purin-8-yl]sulfanylbutanoate Openeye Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynyl-purin-8-yl]sulfanylbutanoate CAS Name: 2-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynyl-8-purinyl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate Traditional Name: 2-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-1-propargyl-purin-8-yl]thio]butyric acid ethyl ester Formula: C22H23BrN4O4S MolecularWeight: 519.41142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23BrN4O4S/c1-5-11-26-19(28)17-18(25(4)22(26)30)24-21(32-16(6-2)20(29)31-7-3)27(17)13-14-9-8-10-15(23)12-14/h1,8-10,12,16H,6-7,11,13H2,2-4H3