Geometry & MOs

Info

ID:

436187

PubChem CID:

135194401

Reduced:

ClFSN6O8C27H32 (1)

Stoich.:

ABCD6E8F27G32 (1)

Weight, g/mol:

853.298024

ΔHf, kcal/mol:

-306.26

Dipole, Da:

12.65

IP(EA), eV:

 -8.94(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[[(2S,3R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[4-(3-chloropropylcarbamoylamino)phenyl]methyl]-3-oxobutanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=C(C=C1)N2CCCCS2(=O)=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