8-bromanyl-3-methyl-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-3-methyl-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[(2R)-2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanylpropyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[(2R)-2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C14H15BrN6O2S MolecularWeight: 411.2769

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1Br)N(C(=O)NC2=O)C)CSC3=NC=CC=N3

Isomeric SMILES

C[C@H](CN1C2=C(N=C1Br)N(C(=O)NC2=O)C)CSC3=NC=CC=N3

InChI

InChI=1S/C14H15BrN6O2S/c1-8(7-24-13-16-4-3-5-17-13)6-21-9-10(18-12(21)15)20(2)14(23)19-11(9)22/h3-5,8H,6-7H2,1-2H3,(H,19,22,23)/t8-/m1/s1