8-(4-chloranyl-3,5-dimethyl-phenoxy)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(4-chloranyl-3,5-dimethyl-phenoxy)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-8-(4-chloro-3,5-dimethyl-phenoxy)-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(4-chloro-3,5-dimethylphenoxy)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-8-(4-chloro-3,5-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-benzyl-8-(4-chloro-3,5-dimethyl-phenoxy)-3,7-dimethyl-xanthine Formula: C22H21ClN4O3 MolecularWeight: 424.88014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4

InChI

InChI=1S/C22H21ClN4O3/c1-13-10-16(11-14(2)17(13)23)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3