3-butyl-1-[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 1-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 1-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl]-3-butyl-8-methylol-7-propyl-xanthine Formula: C24H33N5O4 MolecularWeight: 455.54992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H33N5O4/c1-6-9-12-28-22-21(27(11-8-3)20(15-30)25-22)23(32)29(24(28)33)14-19(31)18-13-16(4)26(10-7-2)17(18)5/h7,13,30H,2,6,8-12,14-15H2,1,3-5H3