7-butyl-8-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(2S)-2-(1-methyl-2-pyrrolyl)-1-pyrrolidinyl]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidino]methyl]xanthine Formula: C26H32N6O2 MolecularWeight: 460.57128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCCC4C5=CC=CN5C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4CCC[C@H]4C5=CC=CN5C

InChI

InChI=1S/C26H32N6O2/c1-3-4-16-31-22(18-30-15-9-13-21(30)20-12-8-14-29(20)2)27-24-23(31)25(33)28-26(34)32(24)17-19-10-6-5-7-11-19/h5-8,10-12,14,21H,3-4,9,13,15-18H2,1-2H3,(H,28,33,34)/t21-/m0/s1