8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C27H32N6O2/c1-19-9-10-20(2)22(17-19)18-31-13-15-32(16-14-31)26-28-24-23(25(34)29-27(35)30(24)3)33(26)12-11-21-7-5-4-6-8-21/h4-10,17H,11-16,18H2,1-3H3,(H,29,34,35)/p+1