Geometry & MOs

Info

ID:

384142

PubChem CID:

134976418

Reduced:

PSO7N10C20H24 (1)

Stoich.:

ABC7D10E20F24 (1)

Weight, g/mol:

497.968015

ΔHf, kcal/mol:

-172.56

Dipole, Da:

5.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.936702

Charge, e:

 -3

Chem-info

IUPAC name:

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[difluoro-[[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl]methyl]phosphinate

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)([O-])O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C(N=CN=C65)N)O

DOS

IR

Vibrations