Geometry & MOs

Info

ID:

189721

PubChem CID:

77895641

Reduced:

BrPSN7O7C22H29 (1)

Stoich.:

ABCD7E7F22G29 (1)

Weight, g/mol:

701.04536

ΔHf, kcal/mol:

-304.64

Dipole, Da:

7.42

IP(EA), eV:

 -8.48(-1.22)

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] 2-aminopropanoate;hydrobromide

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OP(=O)(O)[O-].[NH4+]

DOS

IR

Vibrations