1,3-dimethyl-8-[4-(phenylmethyl)piperidin-1-yl]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[4-(phenylmethyl)piperidin-1-yl]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-(phenylmethyl)-1-piperidinyl]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C25H29N7O2S MolecularWeight: 491.60846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CCSC5=NC=CC=N5

InChI

InChI=1S/C25H29N7O2S/c1-29-21-20(22(33)30(2)25(29)34)32(15-16-35-23-26-11-6-12-27-23)24(28-21)31-13-9-19(10-14-31)17-18-7-4-3-5-8-18/h3-8,11-12,19H,9-10,13-17H2,1-2H3