8-(cyclohexylamino)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(cyclohexylamino)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(cyclohexylamino)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(cyclohexylamino)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(cyclohexylamino)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(cyclohexylamino)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C23H31N5O4 MolecularWeight: 441.52334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2NC4CCCCC4)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2NC4CCCCC4)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C23H31N5O4/c1-14-9-10-18(11-15(14)2)32-13-17(29)12-28-19-20(27(3)23(31)26-21(19)30)25-22(28)24-16-7-5-4-6-8-16/h9-11,16-17,29H,4-8,12-13H2,1-3H3,(H,24,25)(H,26,30,31)/t17-/m0/s1