Geometry & MOs

Info

ID:

434189

PubChem CID:

135174357

Reduced:

P2S2O10N11C20H25 (1)

Stoich.:

A2B2C10D11E20F25 (1)

Weight, g/mol:

694.070667

ΔHf, kcal/mol:

-373.36

Dipole, Da:

6.85

IP(EA), eV:

 -9.37(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[(1R,12S)-6-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-7-fluoro-3,9-dihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3lambda5,9lambda5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H](O[C@]1(CO2)COP(=S)(O)OC3(C[C@H](OC3)COP(=S)(O)O)N4C5=NC(=NC(=O)C5=NN4)N)N6C=NC7=C(N=CN=C76)N

DOS

IR

Vibrations