Geometry & MOs

Info

ID:

384977

PubChem CID:

134978072

Reduced:

FP3N8O12C29H62 (1)

Stoich.:

AB3C8D12E29F62 (1)

Weight, g/mol:

842.338858

ΔHf, kcal/mol:

-820.72

Dipole, Da:

5.98

IP(EA), eV:

 -8.87(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[chloro-[hydroxy(oxido)phosphoryl]methyl]phosphinate;triethylazanium

Drug info:

PubChemData

Smile

CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)([O-])OP(=O)(C(F)P(=O)(O)[O-])[O-])O

DOS

IR

Vibrations