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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NN1C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C)CC

Isomeric SMILES

CCC1=CC(=NN1C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C)CC

InChI

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