2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-9H-purin-7-ium-8-yl]sulfanyl]propanoic acid

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-9H-purin-7-ium-8-yl]sulfanyl]propanoic acid Openeye Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-9H-purin-7-ium-8-yl)sulfanyl]propanoic acid CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-9H-purin-7-ium-8-yl)thio]propanoic acid IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-9H-purin-7-ium-8-yl)sulfanyl]propanoic acid Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-7-phenethyl-9H-purin-7-ium-8-yl)thio]propionic acid Formula: C18H21N4O4S+ MolecularWeight: 389.44874

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SC1=[N+](C2=C(N1)N(C(=O)N(C2=O)C)C)CCC3=CC=CC=C3

Isomeric SMILES

CC(C(=O)O)SC1=[N+](C2=C(N1)N(C(=O)N(C2=O)C)C)CCC3=CC=CC=C3

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