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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-xanthine Formula: C22H29N5O4 MolecularWeight: 427.49676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C22H29N5O4/c1-15-8-7-9-17(12-15)31-14-16(28)13-27-18-19(25(2)22(30)24-20(18)29)23-21(27)26-10-5-3-4-6-11-26/h7-9,12,16,28H,3-6,10-11,13-14H2,1-2H3,(H,24,29,30)/t16-/m0/s1