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

Systemtic Name: 8-[[4-(furan-2-ylcarbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-oxidanylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-[2-furanyl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[4-(2-furoyl)piperazin-1-ium-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-xanthine Formula: C20H27N6O5+ MolecularWeight: 431.46558

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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)CCCO

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O5/c1-22-17-16(19(29)23(2)20(22)30)26(6-4-11-27)15(21-17)13-24-7-9-25(10-8-24)18(28)14-5-3-12-31-14/h3,5,12,27H,4,6-11,13H2,1-2H3/p+1