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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

InChI

InChI=1S/C22H30N6O4/c1-4-5-6-9-28-17(23-19-18(28)21(30)25(3)22(31)24(19)2)15-26-10-12-27(13-11-26)20(29)16-8-7-14-32-16/h7-8,14H,4-6,9-13,15H2,1-3H3/p+1