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

Systemtic Name: 8-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione Openeye Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-7-ethyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-7-ethyl-3-methylpurine-2,6-dione IUPAC Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-7-ethyl-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-7-ethyl-3-methyl-xanthine Formula: C25H29N6O2+ MolecularWeight: 445.53676

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C(=O)NC2=O)C

InChI

InChI=1S/C25H28N6O2/c1-3-31-21-22(28(2)25(33)27-23(21)32)26-24(31)30-16-14-29(15-17-30)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,3,14-17H2,1-2H3,(H,27,32,33)/p+1