Geometry & MOs

Info

ID:

448526

PubChem CID:

135291616

Reduced:

ON2H29C48 (2)

Stoich.:

AB2C29D48 (2)

Weight, g/mol:

708.997634

ΔHf, kcal/mol:

396.49

Dipole, Da:

3.96

IP(EA), eV:

 -7.91(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,1-dichloroethyl-[[(4R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C5=C(C=C4)C6=CC=CC=C6N5C7=CC=C(C=C7)C8=CC=C(C=C8)C9=CC=CC1=C9OC2=CC=CC(=C12)C1=C2C3=CC=CC=C3N(C2=C2C(=C1)C1=CC=CC=C1N2C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC2=C(C=C1)OC1=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations