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

Systemtic Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 2-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-8-purinyl]thio]propanoic acid ethyl ester IUPAC Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 2-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-purin-8-yl]thio]propionic acid ethyl ester Formula: C18H19BrN4O4S MolecularWeight: 467.33686

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19BrN4O4S/c1-4-27-16(25)10(2)28-18-20-14-13(15(24)21-17(26)22(14)3)23(18)9-11-6-5-7-12(19)8-11/h5-8,10H,4,9H2,1-3H3,(H,21,24,26)