3-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate

Systemtic Name: 3-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate Openeye Name: 3-(7-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylpropanoate CAS Name: 3-[[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]propanoate IUPAC Name: 3-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylpropanoate Traditional Name: 3-[(7-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]propionate Formula: C17H17N4O4S- MolecularWeight: 373.40628

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC(=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC(=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O4S/c1-19-14-13(15(24)20(2)17(19)25)21(10-11-6-4-3-5-7-11)16(18-14)26-9-8-12(22)23/h3-7H,8-10H2,1-2H3,(H,22,23)/p-1