8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-1-ethyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-(3-phenylpropyl)xanthine Formula: C22H26N6O2 MolecularWeight: 406.48084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2CCCC3=CC=CC=C3)N4C(=CC(=N4)C)C)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2CCCC3=CC=CC=C3)N4C(=CC(=N4)C)C)N(C1=O)C

InChI

InChI=1S/C22H26N6O2/c1-5-26-20(29)18-19(25(4)22(26)30)23-21(28-16(3)14-15(2)24-28)27(18)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,14H,5,9,12-13H2,1-4H3