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

Systemtic Name: 8-bromanyl-7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-bromo-7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-bromo-7-[(2S)-3-[(4,6-dimethyl-2-pyrimidinyl)thio]-2-methylpropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-bromo-7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-bromo-7-[(2S)-3-[(4,6-dimethylpyrimidin-2-yl)thio]-2-methyl-propyl]-3-methyl-xanthine Formula: C16H19BrN6O2S MolecularWeight: 439.33006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(C)CN2C3=C(N=C2Br)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SC[C@@H](C)CN2C3=C(N=C2Br)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C16H19BrN6O2S/c1-8(7-26-15-18-9(2)5-10(3)19-15)6-23-11-12(20-14(23)17)22(4)16(25)21-13(11)24/h5,8H,6-7H2,1-4H3,(H,21,24,25)/t8-/m0/s1