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

Systemtic Name: 7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-3-methyl-8-[(4-methylpyridin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[2-(4-methoxyphenyl)-2-oxo-ethyl]-3-methyl-8-[(4-methylpyridin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-8-[(4-methyl-1-pyridin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-8-[(4-methylpyridin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-[2-keto-2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(4-methylpyridin-1-ium-1-yl)methyl]xanthine Formula: C22H22N5O4+ MolecularWeight: 420.44118

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=[N+](C=C1)CC2=NC3=C(N2CC(=O)C4=CC=C(C=C4)OC)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=[N+](C=C1)CC2=NC3=C(N2CC(=O)C4=CC=C(C=C4)OC)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H21N5O4/c1-14-8-10-26(11-9-14)13-18-23-20-19(21(29)24-22(30)25(20)2)27(18)12-17(28)15-4-6-16(31-3)7-5-15/h4-11H,12-13H2,1-3H3/p+1