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

Systemtic Name: 8-[[4-(furan-2-ylcarbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[4-[2-furanyl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[4-(2-furoyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-phenethyl-xanthine Formula: C25H29N6O4+ MolecularWeight: 477.53556

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4)CCC5=CC=CC=C5

InChI

InChI=1S/C25H28N6O4/c1-27-22-21(24(33)28(2)25(27)34)31(11-10-18-7-4-3-5-8-18)20(26-22)17-29-12-14-30(15-13-29)23(32)19-9-6-16-35-19/h3-9,16H,10-15,17H2,1-2H3/p+1