8-(azepan-1-yl)-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[2-methyl-3-(phenylthio)propyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-(2-methyl-3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-[2-methyl-3-(phenylthio)propyl]xanthine Formula: C22H29N5O2S MolecularWeight: 427.56296

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=CC=CC=C4

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=CC=CC=C4

InChI

InChI=1S/C22H29N5O2S/c1-16(15-30-17-10-6-5-7-11-17)14-27-18-19(25(2)22(29)24-20(18)28)23-21(27)26-12-8-3-4-9-13-26/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,24,28,29)