Geometry & MOs

Info

ID:

16992

PubChem CID:

481777

Reduced:

O8N9C21H29 (1)

Stoich.:

A8B9C21D29 (1)

Weight, g/mol:

535.213909

ΔHf, kcal/mol:

-245.22

Dipole, Da:

7.9

IP(EA), eV:

 -8.81(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;(2R,3R,4S,5R)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO.C1C(C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O

DOS

IR

Vibrations