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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CCC5=CC=CC=C5

InChI

InChI=1S/C27H32N6O2/c1-30-24-23(25(34)29-27(30)35)33(16-14-22-11-6-3-7-12-22)26(28-24)32-19-17-31(18-20-32)15-8-13-21-9-4-2-5-10-21/h2-7,9-12H,8,13-20H2,1H3,(H,29,34,35)/p+1