8-(cyclohexylamino)-1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(cyclohexylamino)-1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(cyclohexylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(cyclohexylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(cyclohexylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(cyclohexylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C23H31N5O4 MolecularWeight: 441.52334

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NC4CCCCC4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NC4CCCCC4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C23H31N5O4/c1-15-8-7-11-18(12-15)32-14-17(29)13-28-19-20(26(2)23(31)27(3)21(19)30)25-22(28)24-16-9-5-4-6-10-16/h7-8,11-12,16-17,29H,4-6,9-10,13-14H2,1-3H3,(H,24,25)/t17-/m0/s1