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

Systemtic Name: 8-bromanyl-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C14H15BrN6O2S MolecularWeight: 411.2769

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C

InChI

InChI=1S/C14H15BrN6O2S/c1-8-4-5-16-13(17-8)24-7-3-6-21-9-10(18-12(21)15)20(2)14(23)19-11(9)22/h4-5H,3,6-7H2,1-2H3,(H,19,22,23)