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

Systemtic Name: 7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(4-methoxyphenyl)-2-oxo-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-keto-2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C21H27N6O4+ MolecularWeight: 427.47688

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)OC)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)OC)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H26N6O4/c1-23-9-11-26(12-10-23)20-22-18-17(19(29)25(3)21(30)24(18)2)27(20)13-16(28)14-5-7-15(31-4)8-6-14/h5-8H,9-13H2,1-4H3/p+1