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

Systemtic Name: 8-(azepan-1-yl)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-1-benzyl-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1-benzyl-3,7-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-1-benzyl-3,7-dimethyl-xanthine Formula: C20H25N5O2 MolecularWeight: 367.4448

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CCCCCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1N3CCCCCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C20H25N5O2/c1-22-16-17(21-19(22)24-12-8-3-4-9-13-24)23(2)20(27)25(18(16)26)14-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3