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

Systemtic Name: 8-(3-methylphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 7-(2-morpholin-4-ium-4-ylethyl)-8-(m-tolyl)-3-propyl-purine-2,6-dione CAS Name: 8-(3-methylphenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(3-methylphenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 7-(2-morpholin-4-ium-4-ylethyl)-8-(m-tolyl)-3-propyl-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(=CC=C3)C)CC[NH+]4CCOCC4

Isomeric SMILES

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

InChI

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