Geometry & MOs

Info

ID:

132355

PubChem CID:

51347652

Reduced:

ClBr3N7O7H39C42 (1)

Stoich.:

AB3C7D7E39F42 (1)

Weight, g/mol:

506.184858

ΔHf, kcal/mol:

-82.37

Dipole, Da:

3.79

IP(EA), eV:

 -8.69(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCN(C(=O)C1=C(C(=CC(=C1)Br)Br)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)N(CC)C(=O)OC.CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3

DOS

IR

Vibrations