Geometry & MOs

Info

ID:

436184

PubChem CID:

135194393

Reduced:

ClFN6O11H30C32 (1)

Stoich.:

ABC6D11E30F32 (1)

Weight, g/mol:

780.216941

ΔHf, kcal/mol:

-310.48

Dipole, Da:

5.19

IP(EA), eV:

 -9.32(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2-[(1-ethoxy-1,3-dioxobutan-2-yl)oxymethyl]-4-fluorooxolan-3-yl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=C(C=C1)C(=O)OC)(C(=O)C)OC[C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)F)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations