Geometry & MOs

Info

ID:

384412

PubChem CID:

134976937

Reduced:

PN2O7C16H16 (1)

Stoich.:

AB2C7D16E16 (1)

Weight, g/mol:

844.322374

ΔHf, kcal/mol:

-112.79

Dipole, Da:

8.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764228

Charge, e:

 1

Chem-info

IUPAC name:

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(butylamino)-6-oxo-3H-purin-9-yl]oxolan-3-yl]oxy-oxo-(2-quinoxalin-2-ylethoxy)phosphanium

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CCO[P+](=O)OCCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations