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

Systemtic Name: 3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]propanoate; piperidin-1-ium Openeye Name: 3-(8-bromo-3-methyl-2,6-dioxo-purin-7-yl)propanoate; piperidin-1-ium CAS Name: 3-(8-bromo-3-methyl-2,6-dioxo-7-purinyl)propanoate; piperidin-1-ium IUPAC Name: 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoate; piperidin-1-ium Traditional Name: 3-(8-bromo-2,6-diketo-3-methyl-purin-7-yl)propionate; piperidin-1-ium Formula: C14H20BrN5O4 MolecularWeight: 402.2437

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCC(=O)[O-].C1CC[NH2+]CC1

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCC(=O)[O-].C1CC[NH2+]CC1

InChI

InChI=1S/C9H9BrN4O4.C5H11N/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-2-4-6-5-3-1/h2-3H2,1H3,(H,15,16)(H,12,17,18);6H,1-5H2