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

Systemtic Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylthio)-2-methylpropyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylthio)-2-methyl-propyl]-3-methyl-8-piperidino-xanthine Formula: C22H26N6O3S MolecularWeight: 454.54524

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

Isomeric SMILES

C[C@H](CN1C2=C(N=C1N3CCCCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C22H26N6O3S/c1-14(13-32-22-23-15-8-4-5-9-16(15)31-22)12-28-17-18(26(2)21(30)25-19(17)29)24-20(28)27-10-6-3-7-11-27/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,25,29,30)/t14-/m1/s1