7-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-8-(cyclohexylamino)-1,3-diethyl-purine-2,6-dione

Systemtic Name: 7-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-8-(cyclohexylamino)-1,3-diethyl-purine-2,6-dione Openeye Name: 7-[(3-chloro-4-hydroxy-phenyl)methyl]-8-(cyclohexylamino)-1,3-diethyl-purine-2,6-dione CAS Name: 7-[(3-chloro-4-hydroxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione IUPAC Name: 7-[(3-chloro-4-hydroxyphenyl)methyl]-8-(cyclohexylamino)-1,3-diethylpurine-2,6-dione Traditional Name: 7-(3-chloro-4-hydroxy-benzyl)-8-(cyclohexylamino)-1,3-diethyl-xanthine Formula: C22H28ClN5O3 MolecularWeight: 445.94242

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)NC3CCCCC3)CC4=CC(=C(C=C4)O)Cl

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)NC3CCCCC3)CC4=CC(=C(C=C4)O)Cl

InChI

InChI=1S/C22H28ClN5O3/c1-3-26-19-18(20(30)27(4-2)22(26)31)28(13-14-10-11-17(29)16(23)12-14)21(25-19)24-15-8-6-5-7-9-15/h10-12,15,29H,3-9,13H2,1-2H3,(H,24,25)