3-butyl-8-(hydroxymethyl)-1-phenacyl-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-(hydroxymethyl)-1-phenacyl-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-(hydroxymethyl)-1-phenacyl-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-(hydroxymethyl)-1-phenacyl-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-(hydroxymethyl)-1-phenacyl-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-methylol-1-phenacyl-7-propyl-xanthine Formula: C21H26N4O4 MolecularWeight: 398.45554

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c1-3-5-12-24-19-18(23(11-4-2)17(14-26)22-19)20(28)25(21(24)29)13-16(27)15-9-7-6-8-10-15/h6-10,26H,3-5,11-14H2,1-2H3