3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[3-(4-morpholin-4-iumyl)propylamino]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(3-phenylpropyl)xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC[NH+]3CCOCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC[NH+]3CCOCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H30N6O3/c1-26-19-18(20(29)25-22(26)30)28(12-5-9-17-7-3-2-4-8-17)21(24-19)23-10-6-11-27-13-15-31-16-14-27/h2-4,7-8H,5-6,9-16H2,1H3,(H,23,24)(H,25,29,30)/p+1