Geometry & MOs

Info

ID:

226791

PubChem CID:

87558329

Reduced:

OZrC44H44 (1)

Stoich.:

ABC44D44 (1)

Weight, g/mol:

570.156654

ΔHf, kcal/mol:

183.48

Dipole, Da:

3.2

IP(EA), eV:

 -7.74(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC1C=C(C=[C-]1)C2=CC=CO2.CC(C)(C)C1=CC2=C(CC3=C2C=C(C=[C-]3)C(C)(C)C)C=C1.C1=CC=C(C=C1)C(=[Zr+2])C2=CC=CC=C2

DOS

IR

Vibrations