Geometry & MOs

Info

ID:	42853
PubChem CID:	8150099
Reduced:	SN3O3C20H27 (1)
Stoich.:	AB3C3D20E27 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-129.84
Dipole, Da:	3.85
IP(EA), eV:	-8.58(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[(1R)-1-(4-methoxycarbonylpiperidin-1-ium-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N4CCC(CC4)C(=O)OC

DOS

IR

Vibrations