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

Systemtic Name: 8-(azepan-1-yl)-7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C23H31N5O4 MolecularWeight: 441.52334

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C23H31N5O4/c1-3-16-9-8-10-18(13-16)32-15-17(29)14-28-19-20(26(2)23(31)25-21(19)30)24-22(28)27-11-6-4-5-7-12-27/h8-10,13,17,29H,3-7,11-12,14-15H2,1-2H3,(H,25,30,31)/t17-/m0/s1