8-bromanyl-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C15H17BrN6O2S MolecularWeight: 425.30348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2Br)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2Br)N(C(=O)NC3=O)C

InChI

InChI=1S/C15H17BrN6O2S/c1-8(7-25-14-17-5-4-9(2)18-14)6-22-10-11(19-13(22)16)21(3)15(24)20-12(10)23/h4-5,8H,6-7H2,1-3H3,(H,20,23,24)