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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[(2R)-3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-xanthine Formula: C22H29N5O4 MolecularWeight: 427.49676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O4/c1-15-7-9-17(10-8-15)31-14-16(28)13-27-18-19(25(2)22(30)24-20(18)29)23-21(27)26-11-5-3-4-6-12-26/h7-10,16,28H,3-6,11-14H2,1-2H3,(H,24,29,30)/t16-/m1/s1