3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]propanoate; (phenylmethyl)azanium

Systemtic Name: 3-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]propanoate; (phenylmethyl)azanium Openeye Name: benzylammonium; 3-(8-bromo-3-methyl-2,6-dioxo-purin-7-yl)propanoate CAS Name: 3-(8-bromo-3-methyl-2,6-dioxo-7-purinyl)propanoate; (phenylmethyl)ammonium IUPAC Name: benzylazanium; 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoate Traditional Name: benzylammonium; 3-(8-bromo-2,6-diketo-3-methyl-purin-7-yl)propionate Formula: C16H18BrN5O4 MolecularWeight: 424.24922

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCC(=O)[O-].C1=CC=C(C=C1)C[NH3+]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCC(=O)[O-].C1=CC=C(C=C1)C[NH3+]

InChI

InChI=1S/C9H9BrN4O4.C7H9N/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;8-6-7-4-2-1-3-5-7/h2-3H2,1H3,(H,15,16)(H,12,17,18);1-5H,6,8H2