1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-oxidanylbutylamino)purine-2,6-dione

Systemtic Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-oxidanylbutylamino)purine-2,6-dione Openeye Name: 1-[(4-chlorophenyl)methyl]-8-(4-hydroxybutylamino)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(4-chlorophenyl)methyl]-8-(4-hydroxybutylamino)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(4-chlorophenyl)methyl]-8-(4-hydroxybutylamino)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(4-chlorobenzyl)-8-(4-hydroxybutylamino)-3,7-dimethyl-xanthine Formula: C18H22ClN5O3 MolecularWeight: 391.85198

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCCCCO)N(C(=O)N(C2=O)CC3=CC=C(C=C3)Cl)C

Isomeric SMILES

CN1C2=C(N=C1NCCCCO)N(C(=O)N(C2=O)CC3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C18H22ClN5O3/c1-22-14-15(21-17(22)20-9-3-4-10-25)23(2)18(27)24(16(14)26)11-12-5-7-13(19)8-6-12/h5-8,25H,3-4,9-11H2,1-2H3,(H,20,21)