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

Systemtic Name: 3-methyl-7-[3-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]propyl]purine-2,6-dione Openeye Name: 3-methyl-7-[3-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]propyl]purine-2,6-dione CAS Name: 3-methyl-7-[3-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]propyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[3-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]propyl]purine-2,6-dione Traditional Name: 3-methyl-7-[3-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]propyl]xanthine Formula: C16H25N6O2+ MolecularWeight: 333.4087

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C=N2)CCCNC3=[N+](CCCCC3)C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C=N2)CCCNC3=[N+](CCCCC3)C

InChI

InChI=1S/C16H24N6O2/c1-20-9-5-3-4-7-12(20)17-8-6-10-22-11-18-14-13(22)15(23)19-16(24)21(14)2/h11H,3-10H2,1-2H3,(H,19,23,24)/p+1