Geometry & MOs

Info

ID:

215293

PubChem CID:

85084495

Reduced:

S3O7N8C28H29 (1)

Stoich.:

A3B7C8D28E29 (1)

Weight, g/mol:

798.3506

ΔHf, kcal/mol:

-122.33

Dipole, Da:

14.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755761

Charge, e:

 0

Chem-info

IUPAC name:

prop-2-enyl N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=[N+](C(=CC(=N4)N)C5=CC=CC=C5)C)C(=O)O

DOS

IR

Vibrations