Geometry & MOs

Info

ID:

434212

PubChem CID:

135174441

Reduced:

FP2S2O10N11C18H22 (1)

Stoich.:

AB2C2D10E11F18G22 (1)

Weight, g/mol:

714.04051

ΔHf, kcal/mol:

-395.44

Dipole, Da:

13.38

IP(EA), eV:

 -9.51(-2.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,6R,8R,10R,15R,17R,18S)-17-(2-amino-6-oxo-3H-purin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-2,4-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1CC(OC1COP(=S)(O)O[C@@H]2C(OC(C2F)N3C4=NC=NC(=O)C4=NN3)COP(=O)(O)S)N5C6=NC(=NC(=O)C6=NN5)N

DOS

IR

Vibrations