Geometry & MOs

Info

ID:

311584

PubChem CID:

126594134

Reduced:

ClN3H8C16 (3)

Stoich.:

AB3C8D16 (3)

Weight, g/mol:

596.149274

ΔHf, kcal/mol:

337.39

Dipole, Da:

0.71

IP(EA), eV:

 -8.92(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C4C(=C5C(=C3N=C2C6=CC(=C(C=C6)C#N)Cl)N(C(=N5)C7=CC(=C(C=C7)C#N)Cl)C8=CC=CC=C8)N(C(=N4)C9=CC(=C(C=C9)C#N)Cl)C1=CC=CC=C1

DOS

IR

Vibrations