Geometry & MOs

Info

ID:

181889

PubChem CID:

76810249

Reduced:

ClCrS2N10O11H37C49 (1)

Stoich.:

ABC2D10E11F37G49 (1)

Weight, g/mol:

492.124386

ΔHf, kcal/mol:

-139.6

Dipole, Da:

13.36

IP(EA), eV:

 -8.72(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[dimethylamino-[[4-ethynyl-4-fluoro-3-hydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1)C2=CC=CC=C2)NN=C3C4=CC=CC=C4C(=CC3=O)S(=O)(=O)O.C=CS(=O)(=O)C1=CC=C(C=C1)CC2=NC(=NC(=N2)Cl)CC3=CC4=C(C=C3)C=CC(=NNC5=C(C=CC(=C5)[N+](=O)[O-])O)C4=O.[Cr]

DOS

IR

Vibrations