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

Systemtic Name: 7-(3-methylbutyl)-3-(phenylmethyl)-8-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-8-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-3-(phenylmethyl)-8-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-8-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-8-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]xanthine Formula: C26H33N8O2+ MolecularWeight: 489.59262

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C26H32N8O2/c1-19(2)9-12-33-21(18-31-13-15-32(16-14-31)25-27-10-6-11-28-25)29-23-22(33)24(35)30-26(36)34(23)17-20-7-4-3-5-8-20/h3-8,10-11,19H,9,12-18H2,1-2H3,(H,30,35,36)/p+1