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

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-1-ethyl-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-phenethyl-xanthine Formula: C21H24N6O2 MolecularWeight: 392.45426

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2CCC3=CC=CC=C3)N4C(=CC(=N4)C)C)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2CCC3=CC=CC=C3)N4C(=CC(=N4)C)C)N(C1=O)C

InChI

InChI=1S/C21H24N6O2/c1-5-25-19(28)17-18(24(4)21(25)29)22-20(27-15(3)13-14(2)23-27)26(17)12-11-16-9-7-6-8-10-16/h6-10,13H,5,11-12H2,1-4H3