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

Systemtic Name: 3-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylpropanoate Openeye Name: 3-(1,3-dimethyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylpropanoate CAS Name: 3-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]propanoate IUPAC Name: 3-(1,3-dimethyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylpropanoate Traditional Name: 3-[(2,6-diketo-1,3-dimethyl-7-phenethyl-purin-8-yl)thio]propionate Formula: C18H19N4O4S- MolecularWeight: 387.43286

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC(=O)[O-])CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC(=O)[O-])CCC3=CC=CC=C3

InChI

InChI=1S/C18H20N4O4S/c1-20-15-14(16(25)21(2)18(20)26)22(10-8-12-6-4-3-5-7-12)17(19-15)27-11-9-13(23)24/h3-7H,8-11H2,1-2H3,(H,23,24)/p-1