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

Systemtic Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-(1-pyrrolin-1-ium-2-ylamino)ethyl]xanthine Formula: C13H19N6O2+ MolecularWeight: 291.32896

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC3=[NH+]CCC3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC3=[NH+]CCC3

InChI

InChI=1S/C13H18N6O2/c1-17-11-10(12(20)18(2)13(17)21)19(8-16-11)7-6-15-9-4-3-5-14-9/h8H,3-7H2,1-2H3,(H,14,15)/p+1