3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 3-methyl-8-(1-piperidyl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 3-methyl-8-(1-piperidinyl)-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 3-methyl-8-piperidino-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C17H21N7O2S MolecularWeight: 387.45934

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC=CC=N4

InChI

InChI=1S/C17H21N7O2S/c1-22-13-12(14(25)21-17(22)26)24(10-11-27-15-18-6-5-7-19-15)16(20-13)23-8-3-2-4-9-23/h5-7H,2-4,8-11H2,1H3,(H,21,25,26)