Geometry & MOs

Info

ID:	385152
PubChem CID:	134978412
Reduced:	PN2Br3O10C11H11 (1)
Stoich.:	AB2C3D10E11F11 (1)
Weight, g/mol:	601.77592
ΔH_f, kcal/mol:	-410.3
Dipole, Da:	3.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761828
Charge, e:	0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,2,2-tribromoacetate

Drug info:

PubChemData

Smile

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OC(=O)C(Br)(Br)Br)O)O

DOS

IR

Vibrations