Geometry & MOs

Info

ID:

434151

PubChem CID:

135174314

Reduced:

FP2S3O8N10C20H25 (1)

Stoich.:

AB2C3D8E10F20G25 (1)

Weight, g/mol:

709.050346

ΔHf, kcal/mol:

-365.68

Dipole, Da:

10.13

IP(EA), eV:

 -8.78(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1S,6R,9S,10R,15R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

C1CC(SC1COP(=S)(O)OC2C(OC(C2F)N3C=CC4=C(N=CN=C43)N)COP(=O)(O)S)N5C6=NC(=NC(=O)C6=NN5)N

DOS

IR

Vibrations