methyl 4-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propan-2-yl-9H-purin-7-ium-8-yl]oxy]benzoate

Systemtic Name: methyl 4-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propan-2-yl-9H-purin-7-ium-8-yl]oxy]benzoate Openeye Name: methyl 4-[(7-isopropyl-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)oxy]benzoate CAS Name: 4-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-9H-purin-7-ium-8-yl)oxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-9H-purin-7-ium-8-yl)oxy]benzoate Traditional Name: 4-[(7-isopropyl-2,6-diketo-1,3-dimethyl-9H-purin-7-ium-8-yl)oxy]benzoic acid methyl ester Formula: C18H21N4O5+ MolecularWeight: 373.38314

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[N+]1=C(NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC(C)[N+]1=C(NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C18H20N4O5/c1-10(2)22-13-14(20(3)18(25)21(4)15(13)23)19-17(22)27-12-8-6-11(7-9-12)16(24)26-5/h6-10H,1-5H3/p+1