Geometry & MOs

Info

ID:	445722
PubChem CID:	135269091
Reduced:	BrClF3N3O4H22C25 (1)
Stoich.:	ABC3D3E4F22G25 (1)
Weight, g/mol:	513.129374
ΔH_f, kcal/mol:	-281.46
Dipole, Da:	6.08
IP(EA), eV:	-8.78(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenoxy]-2H-purin-6-one

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(N=C(C(CC2)CC3=CC=C(C=C3)Cl)OC4=CC(=CC=C4)OC(F)(F)F)N(C1=O)CCBr

DOS

IR

Vibrations