1-butyl-7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

Systemtic Name: 1-butyl-7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 1-butyl-7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 1-butyl-7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 1-butyl-7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 1-butyl-7-(2-fluorobenzyl)-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C23H27FN6O2 MolecularWeight: 438.497883

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3F)N4C(=C(C(=N4)C)C)C)N(C1=O)C

Isomeric SMILES

CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3F)N4C(=C(C(=N4)C)C)C)N(C1=O)C

InChI

InChI=1S/C23H27FN6O2/c1-6-7-12-28-21(31)19-20(27(5)23(28)32)25-22(30-16(4)14(2)15(3)26-30)29(19)13-17-10-8-9-11-18(17)24/h8-11H,6-7,12-13H2,1-5H3