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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C

Isomeric SMILES

CCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C

InChI

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