Geometry & MOs

Info

ID:

434478

PubChem CID:

135175025

Reduced:

P2S3O9N11C19H25 (1)

Stoich.:

A2B3C9D11E19F25 (1)

Weight, g/mol:

676.07045

ΔHf, kcal/mol:

-336.55

Dipole, Da:

10.32

IP(EA), eV:

 -9.44(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H](O[C@@H]1COP(=O)(OC2(CS[C@@H]([C@H]2O)COP(=S)(O)O)N3C4=NC(=NC(=O)C4=NN3)N)S)C5=CN=C6N5N=CN=C6N

DOS

IR

Vibrations