Geometry & MOs

Info

ID:	426289
PubChem CID:	135143184
Reduced:	SF2O2N5H15C19 (1)
Stoich.:	AB2C2D5E15F19 (1)
Weight, g/mol:	400.197137
ΔH_f, kcal/mol:	57.55
Dipole, Da:	6.99
IP(EA), eV:	-9.03(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-hydroxy-2-[(5-piperazin-1-ylpyridin-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CC12C(=NC(CS1=O)C3=C(N=CC(=C3)/C=C(/C4=CN=C(C=N4)OCC#C)\F)F)N2

DOS

IR

Vibrations