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

Systemtic Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-8-bromo-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylthio)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylthio)-2-methyl-propyl]-8-bromo-3-methyl-xanthine Formula: C17H16BrN5O3S MolecularWeight: 450.30964

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1Br)N(C(=O)NC2=O)C)CSC3=NC4=CC=CC=C4O3

Isomeric SMILES

C[C@H](CN1C2=C(N=C1Br)N(C(=O)NC2=O)C)CSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C17H16BrN5O3S/c1-9(8-27-17-19-10-5-3-4-6-11(10)26-17)7-23-12-13(20-15(23)18)22(2)16(25)21-14(12)24/h3-6,9H,7-8H2,1-2H3,(H,21,24,25)/t9-/m1/s1