Geometry & MOs

Info

ID:

384144

PubChem CID:

134976421

Reduced:

PSN6O9C18H24 (1)

Stoich.:

ABC6D9E18F24 (1)

Weight, g/mol:

1138.489523

ΔHf, kcal/mol:

-378.88

Dipole, Da:

9.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767873

Charge, e:

 0

Chem-info

IUPAC name:

9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-3H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-3H-purin-6-one

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)([O-])O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)O

DOS

IR

Vibrations