8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 8-(4-butyl-1-piperazin-4-iumyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(4-butylpiperazin-4-ium-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CCCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H28N6O2/c1-3-4-10-25-11-13-26(14-12-25)20-22-18-17(19(28)23-21(29)24(18)2)27(20)15-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3,(H,23,28,29)/p+1