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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C(=O)C5=CC=CO5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C(=O)C5=CC=CO5

InChI

InChI=1S/C26H30N6O4/c1-2-3-11-31-21(18-29-12-14-30(15-13-29)25(34)20-10-7-16-36-20)27-23-22(31)24(33)28-26(35)32(23)17-19-8-5-4-6-9-19/h4-10,16H,2-3,11-15,17-18H2,1H3,(H,28,33,35)/p+1