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

Systemtic Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylacetate CAS Name: 2-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-8-purinyl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-purin-8-yl]thio]acetic acid ethyl ester Formula: C17H17BrN4O4S MolecularWeight: 453.31028

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCOC(=O)CSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C17H17BrN4O4S/c1-3-26-12(23)9-27-17-19-14-13(15(24)20-16(25)21(14)2)22(17)8-10-5-4-6-11(18)7-10/h4-7H,3,8-9H2,1-2H3,(H,20,24,25)