3-butyl-7-ethyl-8-[(5-pyrrolidin-1-ylcarbonylpyridin-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(5-pyrrolidin-1-ylcarbonylpyridin-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[5-(pyrrolidine-1-carbonyl)-2-pyridyl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[5-[oxo(1-pyrrolidinyl)methyl]-2-pyridinyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[5-(pyrrolidine-1-carbonyl)-2-pyridyl]thio]methyl]xanthine Formula: C22H28N6O3S MolecularWeight: 456.56112

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=C(C=C3)C(=O)N4CCCC4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=C(C=C3)C(=O)N4CCCC4)CC

InChI

InChI=1S/C22H28N6O3S/c1-3-5-12-28-19-18(20(29)25-22(28)31)27(4-2)16(24-19)14-32-17-9-8-15(13-23-17)21(30)26-10-6-7-11-26/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,25,29,31)