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

Systemtic Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=C(C=C4)OC)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=C(C=C4)OC)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H26N6O3/c1-23-10-12-25(13-11-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)9-8-14-4-6-15(29-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)/p+1