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

Systemtic Name: 8-bromanyl-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C13H13BrN6O2S MolecularWeight: 397.25032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C

InChI

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