Geometry & MOs

Info

ID:

17607

PubChem CID:

507264

Reduced:

Cl2N7O7C25H31 (1)

Stoich.:

A2B7C7D25E31 (1)

Weight, g/mol:

611.166202

ΔHf, kcal/mol:

-221.0

Dipole, Da:

18.48

IP(EA), eV:

 -8.7(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)Cl)Cl.C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O

DOS

IR

Vibrations