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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NC4CCCCC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NC4CCCCC4)N(C(=O)NC3=O)C)O

InChI

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