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

Systemtic Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylthio)-2-methylpropyl]-3-methyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylthio)-2-methyl-propyl]-3-methyl-8-pyrrolidino-xanthine Formula: C21H24N6O3S MolecularWeight: 440.51866

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

Isomeric SMILES

C[C@@H](CN1C2=C(N=C1N3CCCC3)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C21H24N6O3S/c1-13(12-31-21-22-14-7-3-4-8-15(14)30-21)11-27-16-17(25(2)20(29)24-18(16)28)23-19(27)26-9-5-6-10-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)/t13-/m0/s1