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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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