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

Systemtic Name: 3-butyl-1-[2-(2,6-dimethylphenoxy)ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[2-(2,6-dimethylphenoxy)ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[2-(2,6-dimethylphenoxy)ethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[2-(2,6-dimethylphenoxy)ethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-[2-(2,6-dimethylphenoxy)ethyl]-8-methylol-7-propyl-xanthine Formula: C23H32N4O4 MolecularWeight: 428.52458

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCOC3=C(C=CC=C3C)C)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCOC3=C(C=CC=C3C)C)N(C(=N2)CO)CCC

InChI

InChI=1S/C23H32N4O4/c1-5-7-12-26-21-19(25(11-6-2)18(15-28)24-21)22(29)27(23(26)30)13-14-31-20-16(3)9-8-10-17(20)4/h8-10,28H,5-7,11-15H2,1-4H3