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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCCO)CC3=CC=CC=C3Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCCO)CC3=CC=CC=C3Cl

InChI

InChI=1S/C18H22ClN5O3/c1-22-15-14(16(26)23(2)18(22)27)24(11-12-7-3-4-8-13(12)19)17(21-15)20-9-5-6-10-25/h3-4,7-8,25H,5-6,9-11H2,1-2H3,(H,20,21)