8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-xanthine Formula: C18H22N6O2 MolecularWeight: 354.40628

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4

InChI

InChI=1S/C18H22N6O2/c1-22-15-14(16(25)21-18(22)26)24(12-13-6-3-2-4-7-13)17(20-15)23-10-5-8-19-9-11-23/h2-4,6-7,19H,5,8-12H2,1H3,(H,21,25,26)