Geometry & MOs

Info

ID:

434996

PubChem CID:

135176510

Reduced:

N3O5C25H33 (1)

Stoich.:

A3B5C25D33 (1)

Weight, g/mol:

696.047703

ΔHf, kcal/mol:

-145.0

Dipole, Da:

5.45

IP(EA), eV:

 -8.58(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,6R,10R,15R,17R,18R)-17-(2-amino-6-oxo-3H-purin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=NC2=CC(=C(C=C2C(=N1)NC(C)C3CC=CC(C3)C4(COC4)O)O[C@H]5CCOC5)OC

DOS

IR

Vibrations