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

Systemtic Name: 8-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-1-ethyl-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(1-azepanyl)-2-oxoethyl]thio]-1-ethyl-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-ethyl-3,7-dimethylpurine-2,6-dione Traditional Name: 8-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-1-ethyl-3,7-dimethyl-xanthine Formula: C17H25N5O3S MolecularWeight: 379.4771

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2C)SCC(=O)N3CCCCCC3)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2C)SCC(=O)N3CCCCCC3)N(C1=O)C

InChI

InChI=1S/C17H25N5O3S/c1-4-22-15(24)13-14(20(3)17(22)25)18-16(19(13)2)26-11-12(23)21-9-7-5-6-8-10-21/h4-11H2,1-3H3