Geometry & MOs

Info

ID:

47536

PubChem CID:

10533935

Reduced:

PN6O9H51C55 (1)

Stoich.:

AB6C9D51E55 (1)

Weight, g/mol:

985.265884

ΔHf, kcal/mol:

-211.23

Dipole, Da:

11.34

IP(EA), eV:

 -8.78(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyanoethylsulfanyl-[(2R,3S,5R)-5-[6-(diphenylcarbamoyloxy)-2-[(2-phenylacetyl)amino]purin-9-yl]-2-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-3-yl]oxyphosphinic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=O)C3=C(N=C2/N=C/N(CC4=CC=CC=C4)CC5=CC=CC=C5)N(C=N3)[C@H]6[C@H]7[C@@H]([C@H](O6)COP(=O)(CC(=O)OCC8=CC=CC=C8)OCC9=CC=CC=C9)O[C@H](O7)C1=CC=CC=C1

DOS

IR

Vibrations