Geometry & MOs

Info

ID:

181850

PubChem CID:

76803242

Reduced:

FSiN2O9C45H53 (1)

Stoich.:

ABC2D9E45F53 (1)

Weight, g/mol:

448.234865

ΔHf, kcal/mol:

-330.47

Dipole, Da:

2.59

IP(EA), eV:

 -9.01(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1,3-dimethyl-7-[2-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]ethyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1=C(C(=C2CC3CC4C(C5=C(C(=O)C4(C(=O)C3=C(C2=C1OCC6=CC=CC=C6)O)O[Si](C)(C)C(C)(C)C)C(=NO5)OCC7=CC=CC=C7)N(C)C)F)C(CO)CO

DOS

IR

Vibrations