7-[(3-bromophenyl)methyl]-3-methyl-8-[(2S)-octan-2-yl]sulfanyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2S)-octan-2-yl]sulfanyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(1S)-1-methylheptyl]sulfanyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[[(2S)-octan-2-yl]thio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(2S)-octan-2-yl]sulfanylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-3-methyl-8-[[(1S)-1-methylheptyl]thio]xanthine Formula: C21H27BrN4O2S MolecularWeight: 479.43368

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCC[C@H](C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H27BrN4O2S/c1-4-5-6-7-9-14(2)29-21-23-18-17(19(27)24-20(28)25(18)3)26(21)13-15-10-8-11-16(22)12-15/h8,10-12,14H,4-7,9,13H2,1-3H3,(H,24,27,28)/t14-/m0/s1