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

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

CC(C(=O)[O-])SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

C[C@H](C(=O)[O-])SC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C18H20N4O4S/c1-11(16(24)25)27-17-19-14-13(15(23)21(3)18(26)20(14)2)22(17)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,24,25)/p-1/t11-/m1/s1