3-butyl-7-ethyl-8-[[2-(4-fluoranylphenoxy)ethyl-methyl-amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[2-(4-fluoranylphenoxy)ethyl-methyl-amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[2-(4-fluorophenoxy)ethyl-methyl-amino]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[2-(4-fluorophenoxy)ethyl-methyl-amino]methyl]xanthine Formula: C21H28FN5O3 MolecularWeight: 417.477123

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CCOC3=CC=C(C=C3)F)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CCOC3=CC=C(C=C3)F)CC

InChI

InChI=1S/C21H28FN5O3/c1-4-6-11-27-19-18(20(28)24-21(27)29)26(5-2)17(23-19)14-25(3)12-13-30-16-9-7-15(22)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H,24,28,29)