3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-purine-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-(2-pyrimidinylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-pyrimidin-2-ylsulfanylpurine-2,6-dione Traditional Name: 3-methyl-7-phenethyl-8-(2-pyrimidylthio)xanthine Formula: C18H16N6O2S MolecularWeight: 380.42364

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC=CC=N3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC=CC=N3)CCC4=CC=CC=C4

InChI

InChI=1S/C18H16N6O2S/c1-23-14-13(15(25)22-17(23)26)24(11-8-12-6-3-2-4-7-12)18(21-14)27-16-19-9-5-10-20-16/h2-7,9-10H,8,11H2,1H3,(H,22,25,26)