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

Systemtic Name: 7-butyl-8-[(4-ethanoylpiperazin-1-ium-1-yl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-benzyl-7-butyl-purine-2,6-dione CAS Name: 8-[(4-acetyl-1-piperazin-1-iumyl)methyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-benzyl-7-butylpurine-2,6-dione Traditional Name: 8-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-benzyl-7-butyl-xanthine Formula: C23H31N6O3+ MolecularWeight: 439.53064

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C23H30N6O3/c1-3-4-10-28-19(16-26-11-13-27(14-12-26)17(2)30)24-21-20(28)22(31)25-23(32)29(21)15-18-8-6-5-7-9-18/h5-9H,3-4,10-16H2,1-2H3,(H,25,31,32)/p+1