3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione Openeye Name: 3-butyl-1-[(3-fluorophenyl)methyl]-7-(2-furylmethyl)purine-2,6-dione CAS Name: 3-butyl-1-[(3-fluorophenyl)methyl]-7-(2-furanylmethyl)purine-2,6-dione IUPAC Name: 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione Traditional Name: 3-butyl-1-(3-fluorobenzyl)-7-(2-furfuryl)xanthine Formula: C21H21FN4O3 MolecularWeight: 396.414843

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=CC=C3)F)N(C=N2)CC4=CC=CO4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=CC=C3)F)N(C=N2)CC4=CC=CO4

InChI

InChI=1S/C21H21FN4O3/c1-2-3-9-25-19-18(24(14-23-19)13-17-8-5-10-29-17)20(27)26(21(25)28)12-15-6-4-7-16(22)11-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3