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

Systemtic Name: 3-methyl-1-(2-oxidanylidenepropyl)-7-(phenylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 1-acetonyl-7-benzyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 3-methyl-1-(2-oxopropyl)-7-(phenylmethyl)-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 1-acetonyl-7-benzyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C22H24N6O3 MolecularWeight: 420.46436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(N=C1C)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)CC(=O)C)C

Isomeric SMILES

CC1=C(N(N=C1C)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)CC(=O)C)C

InChI

InChI=1S/C22H24N6O3/c1-13(29)11-27-20(30)18-19(25(5)22(27)31)23-21(28-16(4)14(2)15(3)24-28)26(18)12-17-9-7-6-8-10-17/h6-10H,11-12H2,1-5H3