Geometry & MOs

Info

ID:	41662
PubChem CID:	8146719
Reduced:	O2N3C24H26 (1)
Stoich.:	A2B3C24D26 (1)
Weight, g/mol:	406.107282
ΔH_f, kcal/mol:	2.59
Dipole, Da:	3.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.178382
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(furan-2-yl)ethyl]-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=O)[C@@](NC2=O)(C)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations