8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-xanthine Formula: C24H33N5O4 MolecularWeight: 455.54992

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C24H33N5O4/c1-4-17-9-11-19(12-10-17)33-16-18(30)15-29-20-21(26(2)24(32)27(3)22(20)31)25-23(29)28-13-7-5-6-8-14-28/h9-12,18,30H,4-8,13-16H2,1-3H3