8-(4-methylphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(4-methylphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-(p-tolyl)purine-2,6-dione CAS Name: 8-(4-methylphenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(4-methylphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-(p-tolyl)xanthine Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C)CC[NH+]4CCOCC4

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C)CC[NH+]4CCOCC4

InChI

InChI=1S/C21H27N5O3/c1-3-8-26-19-17(20(27)23-21(26)28)25(10-9-24-11-13-29-14-12-24)18(22-19)16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,23,27,28)/p+1