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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O4/c1-14-8-10-17(11-9-14)31-13-16(28)12-27-18-19(26(2)22(30)25-20(18)29)24-21(27)23-15-6-4-3-5-7-15/h8-11,15-16,28H,3-7,12-13H2,1-2H3,(H,23,24)(H,25,29,30)/t16-/m0/s1