1,3-dimethyl-7-[3-(4-phenyl-1,4-diazepan-1-yl)propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[3-(4-phenyl-1,4-diazepan-1-yl)propyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[3-(4-phenyl-1,4-diazepan-1-yl)propyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[3-(4-phenyl-1,4-diazepan-1-yl)propyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[3-(4-phenyl-1,4-diazepan-1-yl)propyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[3-(4-phenyl-1,4-diazepan-1-yl)propyl]xanthine Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C21H28N6O2/c1-23-19-18(20(28)24(2)21(23)29)27(16-22-19)13-7-11-25-10-6-12-26(15-14-25)17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3