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

Systemtic Name: 8-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-7-(2-hydroxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-7-(2-hydroxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzhydrylpiperazin-4-ium-1-yl)-7-(2-hydroxyethyl)-3-methyl-xanthine Formula: C25H29N6O3+ MolecularWeight: 461.53616

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)CCO

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)CCO

InChI

InChI=1S/C25H28N6O3/c1-28-22-21(23(33)27-25(28)34)31(16-17-32)24(26-22)30-14-12-29(13-15-30)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,32H,12-17H2,1H3,(H,27,33,34)/p+1