Geometry & MOs

Info

ID:

434166

PubChem CID:

135174329

Reduced:

F2P2S2N8O8C23H28 (1)

Stoich.:

A2B2C2D8E8F23G28 (1)

Weight, g/mol:

727.018001

ΔHf, kcal/mol:

-467.28

Dipole, Da:

9.01

IP(EA), eV:

 -8.58(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[(1R,6R,10R,15R,17R,18S)-9-(6-aminopurin-9-yl)-9,18-difluoro-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]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC(N1C=CC2=C(N=CN=C21)N)OC3COP(=O)([C@]4([C@@H]([C@@H](COP(=S)(OC3F)O)OC4N5C=NC6=C5C=C(NC6=O)N)F)C)S

DOS

IR

Vibrations