8-bromanyl-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 8-bromanyl-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-bromo-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-bromo-1,3-dimethyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-bromo-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-bromo-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C13H13BrN6O2S MolecularWeight: 397.25032

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC=CC=N3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC=CC=N3

InChI

InChI=1S/C13H13BrN6O2S/c1-18-9-8(10(21)19(2)13(18)22)20(11(14)17-9)6-7-23-12-15-4-3-5-16-12/h3-5H,6-7H2,1-2H3