7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-3-methyl-8-(pyridin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-3-methyl-8-(pyridin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 7-[2-(4-methoxyphenyl)-2-oxo-ethyl]-3-methyl-8-(pyridin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-8-(1-pyridin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-8-(pyridin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 7-[2-keto-2-(4-methoxyphenyl)ethyl]-3-methyl-8-(pyridin-1-ium-1-ylmethyl)xanthine Formula: C21H20N5O4+ MolecularWeight: 406.4146

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[N+]3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[N+]3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H19N5O4/c1-24-19-18(20(28)23-21(24)29)26(17(22-19)13-25-10-4-3-5-11-25)12-16(27)14-6-8-15(30-2)9-7-14/h3-11H,12-13H2,1-2H3/p+1