Geometry & MOs

Info

ID:

176639

PubChem CID:

76076258

Reduced:

ClFN2O7C33H36 (1)

Stoich.:

ABC2D7E33F36 (1)

Weight, g/mol:

513.236262

ΔHf, kcal/mol:

-271.2

Dipole, Da:

7.06

IP(EA), eV:

 -8.71(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

8-but-1-en-2-yl-1-(3-hydroxypropyl)-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCC1=CC(=CC(=C1NC(=O)CN2CC(C(C2C3=CC=C(C=C3)OCCOC)C(=O)O)C4=CC5=C(C(=C4)F)OCO5)CC)Cl

DOS

IR

Vibrations