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

Systemtic Name: 7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(4-fluorobenzyl)-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C26H30FN6O2+ MolecularWeight: 477.553803

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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)CC5=CC=C(C=C5)F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C26H29FN6O2/c1-30-23-22(24(34)29-26(30)35)33(18-20-9-11-21(27)12-10-20)25(28-23)32-16-14-31(15-17-32)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,29,34,35)/p+1