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

Systemtic Name: 8-[[4-(furan-2-ylcarbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[[4-[2-furanyl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(2-furoyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C26H31N6O4+ MolecularWeight: 491.56214

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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)CCCC5=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)CCCC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O4/c1-28-23-22(25(34)29(2)26(28)35)32(12-6-10-19-8-4-3-5-9-19)21(27-23)18-30-13-15-31(16-14-30)24(33)20-11-7-17-36-20/h3-5,7-9,11,17H,6,10,12-16,18H2,1-2H3/p+1