Geometry & MOs

Info

ID:	435354
PubChem CID:	135191275
Reduced:	OF3N4H21C22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	324.144707
ΔH_f, kcal/mol:	-94.48
Dipole, Da:	1.8
IP(EA), eV:	-9.65(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-9-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-2-pyrazol-1-yl-7H-purin-8-one

Drug info:

PubChemData

Smile

C1C=CC=CC(=C1C2C[C@@H]3CN(C[C@@H]3C2)C(=O)C4=C5C=CC=NC5=NN4)C(F)(F)F

DOS

IR

Vibrations