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

Systemtic Name: 8-(cyclohexylamino)-1,3-dimethyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-1,3-dimethyl-xanthine Formula: C22H29N5O4 MolecularWeight: 427.49676

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3CCCCC3)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3CCCCC3)C[C@H](COC4=CC=CC=C4)O

InChI

InChI=1S/C22H29N5O4/c1-25-19-18(20(29)26(2)22(25)30)27(21(24-19)23-15-9-5-3-6-10-15)13-16(28)14-31-17-11-7-4-8-12-17/h4,7-8,11-12,15-16,28H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24)/t16-/m1/s1