Geometry & MOs

Info

ID:	42864
PubChem CID:	8150113
Reduced:	OSN3C21H27 (1)
Stoich.:	ABC3D21E27 (1)
Weight, g/mol:	430.216438
ΔH_f, kcal/mol:	-35.17
Dipole, Da:	2.91
IP(EA), eV:	-8.54(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-adamantylmethyl-[(1R)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CNCC45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations