azepan-1-ium; 3-[3-methyl-2,6-bis(oxidanylidene)-8-piperidin-1-yl-purin-7-yl]propanoate

Systemtic Name: azepan-1-ium; 3-[3-methyl-2,6-bis(oxidanylidene)-8-piperidin-1-yl-purin-7-yl]propanoate Openeye Name: azepan-1-ium; 3-[3-methyl-2,6-dioxo-8-(1-piperidyl)purin-7-yl]propanoate CAS Name: azepan-1-ium; 3-[3-methyl-2,6-dioxo-8-(1-piperidinyl)-7-purinyl]propanoate IUPAC Name: azepan-1-ium; 3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propanoate Traditional Name: azepan-1-ium; 3-(2,6-diketo-3-methyl-8-piperidino-purin-7-yl)propionate Formula: C20H32N6O4 MolecularWeight: 420.50588

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCC(=O)[O-].C1CCC[NH2+]CC1

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCC(=O)[O-].C1CCC[NH2+]CC1

InChI

InChI=1S/C14H19N5O4.C6H13N/c1-17-11-10(12(22)16-14(17)23)19(8-5-9(20)21)13(15-11)18-6-3-2-4-7-18;1-2-4-6-7-5-3-1/h2-8H2,1H3,(H,20,21)(H,16,22,23);7H,1-6H2