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

Systemtic Name: 3-butyl-8-(hydroxymethyl)-1-[3-(3-methylphenoxy)-2-oxidanyl-propyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(3-methylphenoxy)propyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(3-methylphenoxy)propyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(3-methylphenoxy)propyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-methylol-7-propyl-xanthine Formula: C23H32N4O5 MolecularWeight: 444.52398

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H32N4O5/c1-4-6-11-26-21-20(25(10-5-2)19(14-28)24-21)22(30)27(23(26)31)13-17(29)15-32-18-9-7-8-16(3)12-18/h7-9,12,17,28-29H,4-6,10-11,13-15H2,1-3H3