Geometry & MOs

Info

ID:

434134

PubChem CID:

135174293

Reduced:

FP2S2O9N11C19H23 (1)

Stoich.:

AB2C2D9E11F19G23 (1)

Weight, g/mol:

708.032173

ΔHf, kcal/mol:

-292.74

Dipole, Da:

6.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.851401

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1R,6R,10R,15S,17R)-9-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

C1[C@@H](C(OC1C2=C3N=CN=C(N3N=C2)N)COP(=S)(O)OC4C(C(OC4N5C6=NC(=NC(=O)C6=NN5)N)CO)F)O[P+](=O)S

DOS

IR

Vibrations