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

Systemtic Name: 8-[[4-(furan-2-ylcarbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-isopentyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-[2-furanyl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[[4-(2-furoyl)piperazin-1-ium-1-yl]methyl]-7-isoamyl-1,3-dimethyl-xanthine Formula: C22H31N6O4+ MolecularWeight: 443.51934

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

InChI

InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3/p+1