Geometry & MOs

Info

ID:	192280
PubChem CID:	78252298
Reduced:	OF2N3H24C25 (1)
Stoich.:	AB2C3D24E25 (1)
Weight, g/mol:	353.185175
ΔH_f, kcal/mol:	-14.74
Dipole, Da:	9.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113216
Charge, e:	2

Chem-info

IUPAC name:

3-ethyl-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione

Drug info:

PubChemData

Smile

CC(C)[NH+]1CC(=CC2=CC=C(C=C2)F)C3=C(C1)C(C(=C(O3)N)C#N)C4=CC=C(C=C4)F

DOS

IR

Vibrations