8-bromanyl-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC=CC=N3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC=CC=N3

InChI

InChI=1S/C13H13BrN6O2S/c1-19-9-8(10(21)18-13(19)22)20(11(14)17-9)6-3-7-23-12-15-4-2-5-16-12/h2,4-5H,3,6-7H2,1H3,(H,18,21,22)