8-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-7-benzyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(1-azepanyl)-2-oxoethyl]thio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-benzyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-7-benzyl-1,3-dimethyl-xanthine Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H27N5O3S/c1-24-19-18(20(29)25(2)22(24)30)27(14-16-10-6-5-7-11-16)21(23-19)31-15-17(28)26-12-8-3-4-9-13-26/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3