Geometry & MOs

Info

ID:

189723

PubChem CID:

77895726

Reduced:

BrClSO6N9C30H41 (1)

Stoich.:

ABCD6E9F30G41 (1)

Weight, g/mol:

733.20056

ΔHf, kcal/mol:

-214.67

Dipole, Da:

4.9

IP(EA), eV:

 -8.42(-0.85)

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-(2,6-diaminohexanoylamino)acetate

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)CNC(=O)C(CCCCN)N.Cl

DOS

IR

Vibrations