3-butyl-1-[3-(4-fluoranylphenoxy)-2-oxidanyl-propyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-[3-(4-fluoranylphenoxy)-2-oxidanyl-propyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[3-(4-fluorophenoxy)-2-hydroxy-propyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-[3-(4-fluorophenoxy)-2-hydroxy-propyl]-8-methylol-7-propyl-xanthine Formula: C22H29FN4O5 MolecularWeight: 448.487863

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=CC=C(C=C3)F)O)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=CC=C(C=C3)F)O)N(C(=N2)CO)CCC

InChI

InChI=1S/C22H29FN4O5/c1-3-5-11-26-20-19(25(10-4-2)18(13-28)24-20)21(30)27(22(26)31)12-16(29)14-32-17-8-6-15(23)7-9-17/h6-9,16,28-29H,3-5,10-14H2,1-2H3