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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(=O)C4=CC=CO4

InChI

InChI=1S/C21H28N6O4/c1-4-5-8-27-16(22-18-17(27)20(29)24(3)21(30)23(18)2)14-25-9-11-26(12-10-25)19(28)15-7-6-13-31-15/h6-7,13H,4-5,8-12,14H2,1-3H3/p+1