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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CCCC4=CC=CC=C4)C

Isomeric SMILES

CCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CCCC4=CC=CC=C4)C

InChI

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