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

Systemtic Name: 3-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoic acid Openeye Name: 3-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylpropanoic acid CAS Name: 3-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]propanoic acid IUPAC Name: 3-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid Traditional Name: 3-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)thio]propionic acid Formula: C16H16N4O4S MolecularWeight: 360.38764

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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

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C16H16N4O4S/c1-19-13-12(14(23)18-15(19)24)20(9-10-5-3-2-4-6-10)16(17-13)25-8-7-11(21)22/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24)