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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H30N6O3/c1-15(2)28-18(23-20-19(28)21(29)25(4)22(30)24(20)3)14-26-10-12-27(13-11-26)16-6-8-17(31-5)9-7-16/h6-9,15H,10-14H2,1-5H3/p+1