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

Systemtic Name: 3-butyl-1-[2-(4-chloranylphenoxy)ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[2-(4-chlorophenoxy)ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[2-(4-chlorophenoxy)ethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[2-(4-chlorophenoxy)ethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-[2-(4-chlorophenoxy)ethyl]-8-methylol-7-propyl-xanthine Formula: C21H27ClN4O4 MolecularWeight: 434.91648

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCOC3=CC=C(C=C3)Cl)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCOC3=CC=C(C=C3)Cl)N(C(=N2)CO)CCC

InChI

InChI=1S/C21H27ClN4O4/c1-3-5-11-25-19-18(24(10-4-2)17(14-27)23-19)20(28)26(21(25)29)12-13-30-16-8-6-15(22)7-9-16/h6-9,27H,3-5,10-14H2,1-2H3