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

Systemtic Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)-1-propyl-purin-8-yl]sulfanylbutanoate Openeye Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-propyl-purin-8-yl]sulfanylbutanoate CAS Name: 2-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-propyl-8-purinyl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-propylpurin-8-yl]sulfanylbutanoate Traditional Name: 2-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-1-propyl-purin-8-yl]thio]butyric acid ethyl ester Formula: C22H27BrN4O4S MolecularWeight: 523.44318

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC3=CC(=CC=C3)Br)SC(CC)C(=O)OCC)N(C1=O)C

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC(=CC=C3)Br)SC(CC)C(=O)OCC)N(C1=O)C

InChI

InChI=1S/C22H27BrN4O4S/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/h8-10,12,16H,5-7,11,13H2,1-4H3