Geometry & MOs

Info

ID:

434111

PubChem CID:

135174269

Reduced:

FP2S3O9N10C21H27 (1)

Stoich.:

AB2C3D9E10F21G27 (1)

Weight, g/mol:

744.04455

ΔHf, kcal/mol:

-451.38

Dipole, Da:

13.94

IP(EA), eV:

 -9.14(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

C1C[C@@](OC1N2C=NC3=C(N=CN=C32)N)(CO)COP(=O)(OC4C(C(SC4N5C=NC6=C5NC(=NC6=O)N)COP(=S)(O)O)F)S

DOS

IR

Vibrations