Geometry & MOs

Info

ID:	44486
PubChem CID:	10503754
Reduced:	BrSO4C21H23 (1)
Stoich.:	ABC4D21E23 (1)
Weight, g/mol:	451.196802
ΔH_f, kcal/mol:	-142.3
Dipole, Da:	5.47
IP(EA), eV:	-9.56(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (3R)-4-(4-azidopyrrolo[2,3-d]pyrimidin-7-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Drug info:

PubChemData

Smile

C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3CSC4=CC(=CC=C4)Br)O

DOS

IR

Vibrations