7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methyl-purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-8-bromo-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-8-bromo-3-methyl-xanthine Formula: C16H14BrN5O3S MolecularWeight: 436.28306

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC4=CC=CC=C4O3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C16H14BrN5O3S/c1-21-12-11(13(23)20-15(21)24)22(14(17)19-12)7-4-8-26-16-18-9-5-2-3-6-10(9)25-16/h2-3,5-6H,4,7-8H2,1H3,(H,20,23,24)