3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C21H24N6O2 MolecularWeight: 392.45426

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(N=C1C)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C)C

Isomeric SMILES

CC1=C(N(N=C1C)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C)C

InChI

InChI=1S/C21H24N6O2/c1-13-14(2)24-27(15(13)3)20-22-18-17(19(28)23-21(29)25(18)4)26(20)12-8-11-16-9-6-5-7-10-16/h5-7,9-10H,8,11-12H2,1-4H3,(H,23,28,29)