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

Systemtic Name: 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-butyl-8-(3,5-dimethyl-1-pyrazolyl)-3-methyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione Traditional Name: 1-benzyl-7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-xanthine Formula: C22H26N6O2 MolecularWeight: 406.48084

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H26N6O2/c1-5-6-12-26-18-19(23-21(26)28-16(3)13-15(2)24-28)25(4)22(30)27(20(18)29)14-17-10-8-7-9-11-17/h7-11,13H,5-6,12,14H2,1-4H3