8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=NC3=C(N2CCCSC4=NC=CC=N4)C(=O)NC(=O)N3C)C

Isomeric SMILES

C[C@H]1C[C@@H](CN(C1)C2=NC3=C(N2CCCSC4=NC=CC=N4)C(=O)NC(=O)N3C)C

InChI

InChI=1S/C20H27N7O2S/c1-13-10-14(2)12-26(11-13)19-23-16-15(17(28)24-20(29)25(16)3)27(19)8-5-9-30-18-21-6-4-7-22-18/h4,6-7,13-14H,5,8-12H2,1-3H3,(H,24,28,29)/t13-,14-/m0/s1