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

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-propyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-propylpurine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-propyl-xanthine Formula: C21H28N6O2 MolecularWeight: 396.48602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

InChI

InChI=1S/C21H28N6O2/c1-3-12-26-19(28)17-18(24(2)21(26)29)23-20(25-13-7-10-22-11-14-25)27(17)15-16-8-5-4-6-9-16/h4-6,8-9,22H,3,7,10-15H2,1-2H3