3-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylpropanoic acid

Systemtic Name: 3-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylpropanoic acid Openeye Name: 3-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylpropanoic acid CAS Name: 3-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]propanoic acid IUPAC Name: 3-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylpropanoic acid Traditional Name: 3-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]propionic acid Formula: C17H18N4O4S MolecularWeight: 374.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)O)CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)O)CCC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O4S/c1-20-14-13(15(24)19-16(20)25)21(9-7-11-5-3-2-4-6-11)17(18-14)26-10-8-12(22)23/h2-6H,7-10H2,1H3,(H,22,23)(H,19,24,25)