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

Systemtic Name: 8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(cyclohexylamino)-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(cyclohexylamino)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C21H27N5O2 MolecularWeight: 381.47138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2NC4CCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2NC4CCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H27N5O2/c1-14-8-7-9-15(12-14)13-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)22-16-10-5-4-6-11-16/h7-9,12,16H,4-6,10-11,13H2,1-3H3,(H,22,23)