Geometry & MOs

Info

ID:	133194
PubChem CID:	51489606
Reduced:	ON2S2H9C12 (1)
Stoich.:	AB2C2D9E12 (1)
Weight, g/mol:	460.160283
ΔH_f, kcal/mol:	65.87
Dipole, Da:	9.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.983825
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-ethyl-6-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

C1CN(C2=CC=CC=C21)C=C3C(=NC(=S)S3)[O-]

DOS

IR

Vibrations