methyl 4-[[4,6-bis(azanyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4,6-bis(azanyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(4,6-diamino-2-pyrimidin-1-iumyl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4,6-diaminopyrimidin-1-ium-2-yl)thio]methyl]benzoic acid methyl ester Formula: C13H15N4O2S+ MolecularWeight: 291.3488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NC(=CC(=[NH+]2)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NC(=CC(=[NH+]2)N)N

InChI

InChI=1S/C13H14N4O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)/p+1