3-butyl-7-ethyl-8-[(2-oxidanylidene-5-pyrrolidin-1-ylsulfonyl-pyridin-1-yl)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(2-oxidanylidene-5-pyrrolidin-1-ylsulfonyl-pyridin-1-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridyl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[2-oxo-5-(1-pyrrolidinylsulfonyl)-1-pyridinyl]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(2-oxo-5-pyrrolidin-1-ylsulfonylpyridin-1-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(2-keto-5-pyrrolidinosulfonyl-1-pyridyl)methyl]xanthine Formula: C21H28N6O5S MolecularWeight: 476.54922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C=C(C=CC3=O)S(=O)(=O)N4CCCC4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C=C(C=CC3=O)S(=O)(=O)N4CCCC4)CC

InChI

InChI=1S/C21H28N6O5S/c1-3-5-12-27-19-18(20(29)23-21(27)30)26(4-2)16(22-19)14-24-13-15(8-9-17(24)28)33(31,32)25-10-6-7-11-25/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,23,29,30)