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

Systemtic Name: 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 3-[[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[7-(3-bromobenzyl)-2,6-diketo-3-methyl-purin-8-yl]thio]propionate Formula: C16H14BrN4O4S- MolecularWeight: 438.27576

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)[O-])CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)[O-])CC3=CC(=CC=C3)Br

InChI

InChI=1S/C16H15BrN4O4S/c1-20-13-12(14(24)19-15(20)25)21(8-9-3-2-4-10(17)7-9)16(18-13)26-6-5-11(22)23/h2-4,7H,5-6,8H2,1H3,(H,22,23)(H,19,24,25)/p-1