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

Systemtic Name: 8-(2-chloranyl-4-fluoranyl-phenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(2-chloro-4-fluoro-phenoxy)-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(2-chloro-4-fluoro-phenoxy)-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C21H18ClFN4O3 MolecularWeight: 428.844023

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2OC4=C(C=C(C=C4)F)Cl)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2OC4=C(C=C(C=C4)F)Cl)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H18ClFN4O3/c1-12-4-6-13(7-5-12)11-27-17-18(25(2)21(29)26(3)19(17)28)24-20(27)30-16-9-8-14(23)10-15(16)22/h4-10H,11H2,1-3H3