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

Systemtic Name: 8-(3,5-diethylpyrazol-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-diethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione CAS Name: 8-(3,5-diethyl-1-pyrazolyl)-3-methyl-1-[2-(4-morpholin-4-iumyl)ethyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-(3,5-diethylpyrazol-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-diethylpyrazol-1-yl)-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)xanthine Formula: C22H32N7O3+ MolecularWeight: 442.53458

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NN1C2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)CC[NH+]4CCOCC4)CC

Isomeric SMILES

CCC1=CC(=NN1C2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)CC[NH+]4CCOCC4)CC

InChI

InChI=1S/C22H31N7O3/c1-5-8-27-18-19(23-21(27)29-17(7-3)15-16(6-2)24-29)25(4)22(31)28(20(18)30)10-9-26-11-13-32-14-12-26/h5,15H,1,6-14H2,2-4H3/p+1