1-[6-oxidanylidene-7-(phenylmethyl)-1,8-dihydropurin-1-ium-9-yl]butyl ethanoate bromide

Systemtic Name: 1-[6-oxidanylidene-7-(phenylmethyl)-1,8-dihydropurin-1-ium-9-yl]butyl ethanoate bromide Openeye Name: 1-(7-benzyl-6-oxo-1,8-dihydropurin-1-ium-9-yl)butyl acetate bromide CAS Name: acetic acid 1-[6-oxo-7-(phenylmethyl)-1,8-dihydropurin-1-ium-9-yl]butyl ester bromide IUPAC Name: 1-(7-benzyl-6-oxo-1,8-dihydropurin-1-ium-9-yl)butyl acetate bromide Traditional Name: acetic acid 1-(7-benzyl-6-keto-1,8-dihydropurin-1-ium-9-yl)butyl ester bromide Formula: C18H23BrN4O3 MolecularWeight: 423.30422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(N1CN(C2=C1N=C[NH2+]C2=O)CC3=CC=CC=C3)OC(=O)C.[Br-]

Isomeric SMILES

CCCC(N1CN(C2=C1N=C[NH2+]C2=O)CC3=CC=CC=C3)OC(=O)C.[Br-]

InChI

InChI=1S/C18H22N4O3.BrH/c1-3-7-15(25-13(2)23)22-12-21(10-14-8-5-4-6-9-14)16-17(22)19-11-20-18(16)24;/h4-6,8-9,11,15H,3,7,10,12H2,1-2H3,(H,19,20,24);1H