Geometry & MOs

Info

ID:

436186

PubChem CID:

135194398

Reduced:

ClFN6O7C27H30 (1)

Stoich.:

ABC6D7E27F30 (1)

Weight, g/mol:

654.167489

ΔHf, kcal/mol:

-258.48

Dipole, Da:

4.12

IP(EA), eV:

 -8.64(-0.72)

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]-2-[[4-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-oxobutanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=C(C=C1)N2CCCC2=O)(C(=O)C)OC[C@@H]3[C@H](C([C@@H](O3)N4C=NC5=C(N=C(N=C54)Cl)N)F)O

DOS

IR

Vibrations