1,3-diethyl-8-[4-(piperazin-1-ylmethylsulfonyl)phenyl]-7H-purine-2,6-dione

Systemtic Name: 1,3-diethyl-8-[4-(piperazin-1-ylmethylsulfonyl)phenyl]-7H-purine-2,6-dione Openeye Name: 1,3-diethyl-8-[4-(piperazin-1-ylmethylsulfonyl)phenyl]-7H-purine-2,6-dione CAS Name: 1,3-diethyl-8-[4-(1-piperazinylmethylsulfonyl)phenyl]-7H-purine-2,6-dione IUPAC Name: 1,3-diethyl-8-[4-(piperazin-1-ylmethylsulfonyl)phenyl]-7H-purine-2,6-dione Traditional Name: 1,3-diethyl-8-[4-(piperazinomethylsulfonyl)phenyl]-7H-purine-2,6-quinone Formula: C20H26N6O4S MolecularWeight: 446.52324

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)CN4CCNCC4

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)CN4CCNCC4

InChI

InChI=1S/C20H26N6O4S/c1-3-25-18-16(19(27)26(4-2)20(25)28)22-17(23-18)14-5-7-15(8-6-14)31(29,30)13-24-11-9-21-10-12-24/h5-8,21H,3-4,9-13H2,1-2H3,(H,22,23)