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

Systemtic Name: 8-[[4-(furan-2-ylcarbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-isobutyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-[2-furanyl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(2-furoyl)piperazin-1-ium-1-yl]methyl]-7-isobutyl-1,3-dimethyl-xanthine Formula: C21H29N6O4+ MolecularWeight: 429.49276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

Isomeric SMILES

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

InChI

InChI=1S/C21H28N6O4/c1-14(2)12-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-7-9-26(10-8-25)19(28)15-6-5-11-31-15/h5-6,11,14H,7-10,12-13H2,1-4H3/p+1