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

Systemtic Name: 8-(azepan-1-yl)-7-[3-(4-methoxyphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-xanthine Formula: C22H29N5O5 MolecularWeight: 443.49616

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=C(C=C4)OC)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=C(C=C4)OC)O

InChI

InChI=1S/C22H29N5O5/c1-25-19-18(20(29)24-22(25)30)27(21(23-19)26-11-5-3-4-6-12-26)13-15(28)14-32-17-9-7-16(31-2)8-10-17/h7-10,15,28H,3-6,11-14H2,1-2H3,(H,24,29,30)