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

Systemtic Name: 7-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-8-(cyclohexylamino)-1-ethyl-3-propyl-purine-2,6-dione Openeye Name: 7-[(3-chloro-4-hydroxy-phenyl)methyl]-8-(cyclohexylamino)-1-ethyl-3-propyl-purine-2,6-dione CAS Name: 7-[(3-chloro-4-hydroxyphenyl)methyl]-8-(cyclohexylamino)-1-ethyl-3-propylpurine-2,6-dione IUPAC Name: 7-[(3-chloro-4-hydroxyphenyl)methyl]-8-(cyclohexylamino)-1-ethyl-3-propylpurine-2,6-dione Traditional Name: 7-(3-chloro-4-hydroxy-benzyl)-8-(cyclohexylamino)-1-ethyl-3-propyl-xanthine Formula: C23H30ClN5O3 MolecularWeight: 459.969

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)NC3CCCCC3)CC4=CC(=C(C=C4)O)Cl

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)NC3CCCCC3)CC4=CC(=C(C=C4)O)Cl

InChI

InChI=1S/C23H30ClN5O3/c1-3-12-28-20-19(21(31)27(4-2)23(28)32)29(14-15-10-11-18(30)17(24)13-15)22(26-20)25-16-8-6-5-7-9-16/h10-11,13,16,30H,3-9,12,14H2,1-2H3,(H,25,26)