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

Systemtic Name: 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-(2-methylbenzyl)xanthine Formula: C27H30N4O3 MolecularWeight: 458.5521

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2OC4=CC=C(C=C4)C5CCCCC5)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2OC4=CC=C(C=C4)C5CCCCC5)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C27H30N4O3/c1-18-9-7-8-12-21(18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-20(14-16-22)19-10-5-4-6-11-19/h7-9,12-16,19H,4-6,10-11,17H2,1-3H3