Geometry & MOs

Info

ID:

446023

PubChem CID:

135271622

Reduced:

O2N9C29H31 (1)

Stoich.:

A2B9C29D31 (1)

Weight, g/mol:

780.130266

ΔHf, kcal/mol:

104.44

Dipole, Da:

9.58

IP(EA), eV:

 -7.93(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2,2-trichloroethyl 2-[[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanylcarbonylamino]acetate

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=NC=CC3=N/C(=C\4/C5=C(C=CC(=C5)C6=CC(=CN=C6)OC(=O)CN7CCCC7)NN4)/N=C32

DOS

IR

Vibrations