Geometry & MOs

Info

ID:

434116

PubChem CID:

135174274

Reduced:

FP2S3O8N10C21H27 (1)

Stoich.:

AB2C3D8E10F21G27 (1)

Weight, g/mol:

712.038321

ΔHf, kcal/mol:

-417.93

Dipole, Da:

9.38

IP(EA), eV:

 -9.12(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H](C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)S)COP(=S)(O)OC[C@@H]4[C@@H](CC(S4)N5C=NC6=C5NC(=NC6=O)N)F

DOS

IR

Vibrations