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

Systemtic Name: 8-[(4-ethanoylpiperazin-1-ium-1-yl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-benzyl-7-isopentyl-purine-2,6-dione CAS Name: 8-[(4-acetyl-1-piperazin-1-iumyl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-benzyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-benzyl-7-isoamyl-xanthine Formula: C24H33N6O3+ MolecularWeight: 453.55722

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C(=O)C

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C(=O)C

InChI

InChI=1S/C24H32N6O3/c1-17(2)9-10-29-20(16-27-11-13-28(14-12-27)18(3)31)25-22-21(29)23(32)26-24(33)30(22)15-19-7-5-4-6-8-19/h4-8,17H,9-16H2,1-3H3,(H,26,32,33)/p+1