8-(azepan-1-yl)-1,3-dimethyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-1,3-dimethyl-7-phenethyl-xanthine Formula: C21H27N5O2 MolecularWeight: 381.47138

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O2/c1-23-18-17(19(27)24(2)21(23)28)26(15-12-16-10-6-5-7-11-16)20(22-18)25-13-8-3-4-9-14-25/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3