8-(1-methylpyrazol-4-yl)-7-(oxolan-2-ylmethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(1-methylpyrazol-4-yl)-7-(oxolan-2-ylmethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-(1-methylpyrazol-4-yl)-7-(tetrahydrofuran-2-ylmethyl)purine-2,6-dione CAS Name: 8-(1-methyl-4-pyrazolyl)-7-(2-oxolanylmethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-(1-methylpyrazol-4-yl)-7-(oxolan-2-ylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-8-(1-methylpyrazol-4-yl)-7-(tetrahydrofurfuryl)xanthine Formula: C21H22N6O3 MolecularWeight: 406.43778

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)C2=NC3=C(N2CC4CCCO4)C(=O)NC(=O)N3CC5=CC=CC=C5

Isomeric SMILES

CN1C=C(C=N1)C2=NC3=C(N2CC4CCCO4)C(=O)NC(=O)N3CC5=CC=CC=C5

InChI

InChI=1S/C21H22N6O3/c1-25-12-15(10-22-25)18-23-19-17(26(18)13-16-8-5-9-30-16)20(28)24-21(29)27(19)11-14-6-3-2-4-7-14/h2-4,6-7,10,12,16H,5,8-9,11,13H2,1H3,(H,24,28,29)