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

Systemtic Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-8-piperidino-7-[3-(1-pyrrolin-1-ium-2-ylamino)propyl]xanthine Formula: C19H30N7O2+ MolecularWeight: 388.4872

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCCNC4=[NH+]CCC4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCCNC4=[NH+]CCC4

InChI

InChI=1S/C19H29N7O2/c1-23-16-15(17(27)24(2)19(23)28)26(13-7-10-21-14-8-6-9-20-14)18(22-16)25-11-4-3-5-12-25/h3-13H2,1-2H3,(H,20,21)/p+1