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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[4-(2-pyrimidyl)piperazino]methyl]xanthine Formula: C25H30N8O2 MolecularWeight: 474.5581

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C25H30N8O2/c1-2-3-12-32-20(18-30-13-15-31(16-14-30)24-26-10-7-11-27-24)28-22-21(32)23(34)29-25(35)33(22)17-19-8-5-4-6-9-19/h4-11H,2-3,12-18H2,1H3,(H,29,34,35)