Geometry & MOs

Info

ID:	179856
PubChem CID:	76543876
Reduced:	O3N9H11C14 (1)
Stoich.:	A3B9C11D14 (1)
Weight, g/mol:	349.235199
ΔH_f, kcal/mol:	108.89
Dipole, Da:	6.25
IP(EA), eV:	-9.53(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[3-aminobutan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1=CC(=CC2=NNC(=O)C21)NC3=NC(=C(C=C3)[N+](=O)[O-])NC4=NC=NN4

DOS

IR

Vibrations