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

Systemtic Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-methyl-xanthine Formula: C22H30N6O3 MolecularWeight: 426.512

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

Isomeric SMILES

CCOCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

InChI

InChI=1S/C22H30N6O3/c1-3-31-15-14-27-20(29)18-19(25(2)22(27)30)24-21(26-12-7-10-23-11-13-26)28(18)16-17-8-5-4-6-9-17/h4-6,8-9,23H,3,7,10-16H2,1-2H3