azepan-1-ium; 3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)-4,5-dihydropurin-7-yl]propanoate

Systemtic Name: azepan-1-ium; 3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)-4,5-dihydropurin-7-yl]propanoate Openeye Name: azepan-1-ium; 3-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate CAS Name: azepan-1-ium; 3-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate IUPAC Name: azepan-1-ium; 3-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate Traditional Name: azepan-1-ium; 3-(8-bromo-2,6-diketo-3-methyl-4,5-dihydropurin-7-yl)propionate Formula: C15H24BrN5O4 MolecularWeight: 418.28616

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2C(C(=O)NC1=O)N(C(=N2)Br)CCC(=O)[O-].C1CCC[NH2+]CC1

Isomeric SMILES

CN1C2C(C(=O)NC1=O)N(C(=N2)Br)CCC(=O)[O-].C1CCC[NH2+]CC1

InChI

InChI=1S/C9H11BrN4O4.C6H13N/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-2-4-6-7-5-3-1/h5-6H,2-3H2,1H3,(H,15,16)(H,12,17,18);7H,1-6H2