Geometry & MOs

Info

ID:

189810

PubChem CID:

77907127

Reduced:

O2N8H18C19 (1)

Stoich.:

A2B8C18D19 (1)

Weight, g/mol:

787.16106

ΔHf, kcal/mol:

69.75

Dipole, Da:

5.26

IP(EA), eV:

 -9.06(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(NN3C=CC=C3C2=O)C(CO)NC4=NC=NC(=C4C#N)N

DOS

IR

Vibrations