8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[(3R,5R)-3,5-dimethyl-1-piperidyl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-[(3R,5R)-3,5-dimethyl-1-piperidinyl]-1,3-dimethyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[(3R,5R)-3,5-dimethylpiperidino]-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C20H27N7O2S MolecularWeight: 429.53908

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=NC3=C(N2CCSC4=NC=CC=N4)C(=O)N(C(=O)N3C)C)C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)C2=NC3=C(N2CCSC4=NC=CC=N4)C(=O)N(C(=O)N3C)C)C

InChI

InChI=1S/C20H27N7O2S/c1-13-10-14(2)12-26(11-13)19-23-16-15(17(28)25(4)20(29)24(16)3)27(19)8-9-30-18-21-6-5-7-22-18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m1/s1