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

Systemtic Name: 3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 3-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[7-(2-chlorobenzyl)-2,6-diketo-3-methyl-purin-8-yl]thio]propionate Formula: C16H14ClN4O4S- MolecularWeight: 393.82476

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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=C3Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)[O-])CC3=CC=CC=C3Cl

InChI

InChI=1S/C16H15ClN4O4S/c1-20-13-12(14(24)19-15(20)25)21(8-9-4-2-3-5-10(9)17)16(18-13)26-7-6-11(22)23/h2-5H,6-8H2,1H3,(H,22,23)(H,19,24,25)/p-1