Geometry & MOs

Info

ID:

436181

PubChem CID:

135194345

Reduced:

ClN8O10C33H41 (1)

Stoich.:

AB8C10D33E41 (1)

Weight, g/mol:

737.223048

ΔHf, kcal/mol:

-297.95

Dipole, Da:

2.47

IP(EA), eV:

 -9.53(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-chloro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=CC=C1)(C(=O)C)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C3N=C(N=C4N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)N=[N+]=[N-])O

DOS

IR

Vibrations