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

Systemtic Name: 3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C22H29N6O2+ MolecularWeight: 409.50466

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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)CC=C

Isomeric SMILES

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

InChI

InChI=1S/C22H28N6O2/c1-3-11-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-15-13-26(14-16-27)12-7-10-17-8-5-4-6-9-17/h3-6,8-9H,1,7,10-16H2,2H3,(H,24,29,30)/p+1