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

Systemtic Name: 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]xanthine Formula: C15H23N6O2+ MolecularWeight: 319.38212

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC3=[NH+]CCCCC3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC3=[NH+]CCCCC3

InChI

InChI=1S/C15H22N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11/h10H,3-9H2,1-2H3,(H,16,17)/p+1