8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-3-methyl-1-[2-(4-morpholin-4-iumyl)ethyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)xanthine Formula: C20H28N7O3+ MolecularWeight: 414.48142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)CC[NH+]4CCOCC4)C

Isomeric SMILES

CC1=CC(=NN1C2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)CC[NH+]4CCOCC4)C

InChI

InChI=1S/C20H27N7O3/c1-5-6-25-16-17(21-19(25)27-15(3)13-14(2)22-27)23(4)20(29)26(18(16)28)8-7-24-9-11-30-12-10-24/h5,13H,1,6-12H2,2-4H3/p+1