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

Systemtic Name: 3-methyl-1-(2-oxidanylidenepropyl)-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 1-acetonyl-3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 3-methyl-1-(2-oxopropyl)-7-(3-phenylpropyl)-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 3-methyl-1-(2-oxopropyl)-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 1-acetonyl-3-methyl-7-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C24H28N6O3 MolecularWeight: 448.51752

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H28N6O3/c1-15(31)14-29-22(32)20-21(27(5)24(29)33)25-23(30-18(4)16(2)17(3)26-30)28(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11H,9,12-14H2,1-5H3