Geometry & MOs

Info

ID:

390933

PubChem CID:

135001666

Reduced:

Cl2S2F3P3N5O11C18H23 (1)

Stoich.:

A2B2C3D3E5F11G18H23 (1)

Weight, g/mol:

772.96905

ΔHf, kcal/mol:

-741.64

Dipole, Da:

3.82

IP(EA), eV:

 -8.85(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[dichloro-[[[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]cyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid

Drug info:

PubChemData

Smile

CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-]

DOS

IR

Vibrations