1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione CAS Name: 1-[(E)-but-2-enyl]-8-(3,5-dimethyl-1-pyrazolyl)-3-methyl-7-prop-2-enylpurine-2,6-dione IUPAC Name: 1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-xanthine Formula: C18H22N6O2 MolecularWeight: 354.40628

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C(=O)C2=C(N=C(N2CC=C)N3C(=CC(=N3)C)C)N(C1=O)C

Isomeric SMILES

C/C=C/CN1C(=O)C2=C(N=C(N2CC=C)N3C(=CC(=N3)C)C)N(C1=O)C

InChI

InChI=1S/C18H22N6O2/c1-6-8-10-23-16(25)14-15(21(5)18(23)26)19-17(22(14)9-7-2)24-13(4)11-12(3)20-24/h6-8,11H,2,9-10H2,1,3-5H3/b8-6+