Geometry & MOs

Info

ID:

442944

PubChem CID:

135257011

Reduced:

PSN2O10C21H28 (1)

Stoich.:

ABC2D10E21F28 (1)

Weight, g/mol:

650.108692

ΔHf, kcal/mol:

-398.58

Dipole, Da:

5.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.775098

Charge, e:

 1

Chem-info

IUPAC name:

[[(3S,5R)-5-[(2-amino-6-oxo-3H-purin-9-yl)methyl]-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)C2C[C@@H](C(O2)CO[P+](=O)O)OCSCC3=C(C=C(C=C3OC)OC)OC

DOS

IR

Vibrations