Geometry & MOs

Info

ID:	166343
PubChem CID:	74673845
Reduced:	S2O3N6H18C20 (1)
Stoich.:	A2B3C6D18E20 (1)
Weight, g/mol:	495.08792
ΔH_f, kcal/mol:	67.79
Dipole, Da:	7.91
IP(EA), eV:	-8.87(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl 3-bromo-5-methoxy-4-propoxybenzoate

Drug info:

PubChemData

Smile

CC1=C(C=CO1)C2=NN=C(N2N)SCC(=O)N3C(CC(=N3)C4=CC=CO4)C5=CC=CS5

DOS

IR

Vibrations