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

Systemtic Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C19H25N6O3+ MolecularWeight: 385.4402

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCC4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCC4=CC=C(C=C4)OC

InChI

InChI=1S/C19H24N6O3/c1-23-16-15(17(26)22-19(23)27)25(18(21-16)24-11-8-20-9-12-24)10-7-13-3-5-14(28-2)6-4-13/h3-6,20H,7-12H2,1-2H3,(H,22,26,27)/p+1