Geometry & MOs

Info

ID:

434188

PubChem CID:

135174352

Reduced:

P2S2N10O11C21H24 (1)

Stoich.:

A2B2C10D11E21F24 (1)

Weight, g/mol:

705.070252

ΔHf, kcal/mol:

-426.8

Dipole, Da:

9.33

IP(EA), eV:

 -9.07(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[(5S)-3-[[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1[C@@H]2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)OP(=O)(OC[C@]56COC(C5OP(=S)(O1)O)C(O6)N7C=NC8=C(N=CN=C87)N)S)O

DOS

IR

Vibrations