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

Systemtic Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-[3-(1-pyrrolin-1-ium-2-ylamino)propyl]xanthine Formula: C14H21N6O2+ MolecularWeight: 305.35554

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC3=[NH+]CCC3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC3=[NH+]CCC3

InChI

InChI=1S/C14H20N6O2/c1-18-12-11(13(21)19(2)14(18)22)20(9-17-12)8-4-7-16-10-5-3-6-15-10/h9H,3-8H2,1-2H3,(H,15,16)/p+1