Geometry & MOs

Info

ID:

436185

PubChem CID:

135194397

Reduced:

ClFN6O13C33H38 (1)

Stoich.:

ABC6D13E33F38 (1)

Weight, g/mol:

604.184853

ΔHf, kcal/mol:

-453.91

Dipole, Da:

8.52

IP(EA), eV:

 -9.57(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[(2R,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=O)C)OC[C@@H]1[C@@H]([C@@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)F)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations