1,3-dimethyl-7-(phenylmethyl)-8-[3-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-[3-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[3-(thiazol-4-ylmethyl)piperazin-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-[3-(4-thiazolylmethyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[3-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[3-(thiazol-4-ylmethyl)piperazino]xanthine Formula: C22H25N7O2S MolecularWeight: 451.5446

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNC(C3)CC4=CSC=N4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNC(C3)CC4=CSC=N4)CC5=CC=CC=C5

InChI

InChI=1S/C22H25N7O2S/c1-26-19-18(20(30)27(2)22(26)31)29(11-15-6-4-3-5-7-15)21(25-19)28-9-8-23-16(12-28)10-17-13-32-14-24-17/h3-7,13-14,16,23H,8-12H2,1-2H3