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

Systemtic Name: 7-(3-methylbutyl)-3-(phenylmethyl)-8-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-8-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-3-(phenylmethyl)-8-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-8-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-8-[(4-pyridin-1-ium-2-ylpiperazino)methyl]xanthine Formula: C27H34N7O2+ MolecularWeight: 488.60456

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C27H33N7O2/c1-20(2)11-13-33-23(19-31-14-16-32(17-15-31)22-10-6-7-12-28-22)29-25-24(33)26(35)30-27(36)34(25)18-21-8-4-3-5-9-21/h3-10,12,20H,11,13-19H2,1-2H3,(H,30,35,36)/p+1