1,3-dimethyl-8-piperidin-1-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-piperidin-1-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(1-piperidyl)-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(1-piperidinyl)-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-piperidin-1-yl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-8-piperidino-7-[2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)ethyl]xanthine Formula: C20H32N7O2+ MolecularWeight: 402.51378

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCNC4=[NH+]CCCCC4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCNC4=[NH+]CCCCC4

InChI

InChI=1S/C20H31N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-12-7-4-8-13-26)14-11-22-15-9-5-3-6-10-21-15/h3-14H2,1-2H3,(H,21,22)/p+1