7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-morpholin-4-yl-purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-morpholin-4-yl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-morpholino-purine-2,6-dione CAS Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylthio)-2-methylpropyl]-3-methyl-8-(4-morpholinyl)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylthio)-2-methyl-propyl]-3-methyl-8-morpholino-xanthine Formula: C21H24N6O4S MolecularWeight: 456.51806

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCOCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

Isomeric SMILES

C[C@H](CN1C2=C(N=C1N3CCOCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C21H24N6O4S/c1-13(12-32-21-22-14-5-3-4-6-15(14)31-21)11-27-16-17(25(2)20(29)24-18(16)28)23-19(27)26-7-9-30-10-8-26/h3-6,13H,7-12H2,1-2H3,(H,24,28,29)/t13-/m1/s1