3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione Openeye Name: 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione Traditional Name: 3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]xanthine Formula: C14H21N6O2+ MolecularWeight: 305.35554

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C=N2)CCNC3=[NH+]CCCCC3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C=N2)CCNC3=[NH+]CCCCC3

InChI

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