Geometry & MOs

Info

ID:	370713
PubChem CID:	127339964
Reduced:	FON5C21H22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	385.186238
ΔH_f, kcal/mol:	18.49
Dipole, Da:	5.65
IP(EA), eV:	-9.17(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-dimethyl-7-[3-oxo-3-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]purine-2,6-dione

Drug info:

PubChemData

Smile

C1CC2=C(C1)N(N=C2C(=O)N3CCC(CC3)C4=CC=NN4)C5=CC=C(C=C5)F

DOS

IR

Vibrations