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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-oxidanylpropyl)purine-2,6-dione Openeye Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(3-hydroxypropyl)-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C22H31N6O4+ MolecularWeight: 443.51934

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCCO

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCCO

InChI

InChI=1S/C22H30N6O4/c1-24-20-19(21(30)25(2)22(24)31)28(9-4-14-29)18(23-20)15-26-10-12-27(13-11-26)16-5-7-17(32-3)8-6-16/h5-8,29H,4,9-15H2,1-3H3/p+1