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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C21H24N6O2/c1-6-25-17-18(22-20(25)27-15(4)13(2)14(3)23-27)24(5)21(29)26(19(17)28)12-16-10-8-7-9-11-16/h7-11H,6,12H2,1-5H3