Geometry & MOs

Info

ID:

15804

PubChem CID:

451818

Reduced:

O4N6H54C55 (1)

Stoich.:

A4B6C54D55 (1)

Weight, g/mol:

862.420654

ΔHf, kcal/mol:

60.39

Dipole, Da:

1.59

IP(EA), eV:

 -8.7(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-piperidin-1-yloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H](C[C@H](O6)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)N1CCCCC1

DOS

IR

Vibrations