Geometry & MOs

Info

ID:	42722
PubChem CID:	8149913
Reduced:	OSN6C21H28 (1)
Stoich.:	ABC6D21E28 (1)
Weight, g/mol:	413.212356
ΔH_f, kcal/mol:	7.15
Dipole, Da:	1.92
IP(EA), eV:	-8.68(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCN(CC3)C4=NC=CC=N4)C

DOS

IR

Vibrations