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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C26H33N7O2+2 MolecularWeight: 475.58592

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C26H31N7O2/c1-2-3-13-32-22(19-30-14-16-31(17-15-30)21-11-7-8-12-27-21)28-24-23(32)25(34)29-26(35)33(24)18-20-9-5-4-6-10-20/h4-12H,2-3,13-19H2,1H3,(H,29,34,35)/p+2