3-butyl-7-ethyl-8-[[(3-pyrrolidin-1-ylsulfonylphenyl)amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[(3-pyrrolidin-1-ylsulfonylphenyl)amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(3-pyrrolidin-1-ylsulfonylanilino)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[3-(1-pyrrolidinylsulfonyl)anilino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(3-pyrrolidin-1-ylsulfonylanilino)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(3-pyrrolidinosulfonylanilino)methyl]xanthine Formula: C22H30N6O4S MolecularWeight: 474.5764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=CC=C3)S(=O)(=O)N4CCCC4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=CC=C3)S(=O)(=O)N4CCCC4)CC

InChI

InChI=1S/C22H30N6O4S/c1-3-5-13-28-20-19(21(29)25-22(28)30)27(4-2)18(24-20)15-23-16-9-8-10-17(14-16)33(31,32)26-11-6-7-12-26/h8-10,14,23H,3-7,11-13,15H2,1-2H3,(H,25,29,30)