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

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-oxidanylidenepropyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 1-acetonyl-7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-3-methyl-1-(2-oxopropyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-oxopropyl)purine-2,6-dione Traditional Name: 1-acetonyl-7-benzyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-xanthine Formula: C21H22N6O3 MolecularWeight: 406.43778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)CC(=O)C)C

Isomeric SMILES

CC1=CC(=NN1C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)CC(=O)C)C

InChI

InChI=1S/C21H22N6O3/c1-13-10-14(2)27(23-13)20-22-18-17(25(20)12-16-8-6-5-7-9-16)19(29)26(11-15(3)28)21(30)24(18)4/h5-10H,11-12H2,1-4H3