7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-yl-purine-2,6-dione

Systemtic Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-yl-purine-2,6-dione Openeye Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-morpholino-purine-2,6-dione CAS Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-(4-morpholinyl)purine-2,6-dione IUPAC Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-8-morpholino-7-[3-(1-pyrrolin-1-ium-2-ylamino)propyl]xanthine Formula: C18H28N7O3+ MolecularWeight: 390.46002

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCCNC4=[NH+]CCC4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCCNC4=[NH+]CCC4

InChI

InChI=1S/C18H27N7O3/c1-22-15-14(16(26)23(2)18(22)27)25(8-4-7-20-13-5-3-6-19-13)17(21-15)24-9-11-28-12-10-24/h3-12H2,1-2H3,(H,19,20)/p+1