Geometry & MOs

Info

ID:

385056

PubChem CID:

134978221

Reduced:

SP2N5O10C11H18 (1)

Stoich.:

AB2C5D10E11F18 (1)

Weight, g/mol:

662.83546

ΔHf, kcal/mol:

-498.39

Dipole, Da:

9.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.968515

Charge, e:

 0

Chem-info

IUPAC name:

[[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dibromomethyl]phosphonic acid

Drug info:

PubChemData

Smile

CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O

DOS

IR

Vibrations