Geometry & MOs

Info

ID:

321488

PubChem CID:

126666267

Reduced:

SN3O6C29H31 (1)

Stoich.:

AB3C6D29E31 (1)

Weight, g/mol:

474.147467

ΔHf, kcal/mol:

-190.99

Dipole, Da:

9.31

IP(EA), eV:

 -8.79(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[9-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide

Drug info:

PubChemData

Smile

C1CN(CCN1)C(CCCC2=C3C=CSC3=CC=C2)OC4=CC(=O)NC5=C4C=CC(=C5)C(CC(=O)O)C(=O)O

DOS

IR

Vibrations