Geometry & MOs

Info

ID:

189722

PubChem CID:

77895725

Reduced:

SBr2O5N7C25H31 (1)

Stoich.:

AB2C5D7E25F31 (1)

Weight, g/mol:

769.17724

ΔHf, kcal/mol:

-129.15

Dipole, Da:

2.33

IP(EA), eV:

 -9.03(-1.06)

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;hydrochloride

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations