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

Systemtic Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-8-piperidino-7-[2-(1-pyrrolin-1-ium-2-ylamino)ethyl]xanthine Formula: C18H28N7O2+ MolecularWeight: 374.46062

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCNC4=[NH+]CCC4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCNC4=[NH+]CCC4

InChI

InChI=1S/C18H27N7O2/c1-22-15-14(16(26)23(2)18(22)27)25(12-9-20-13-7-6-8-19-13)17(21-15)24-10-4-3-5-11-24/h3-12H2,1-2H3,(H,19,20)/p+1