Geometry & MOs

Info

ID:	435370
PubChem CID:	135191306
Reduced:	BrCl2N5H12C14 (1)
Stoich.:	AB2C5D12E14 (1)
Weight, g/mol:	339.144373
ΔH_f, kcal/mol:	57.73
Dipole, Da:	2.51
IP(EA), eV:	-9.18(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrazol-1-yl-7,8-dihydropurin-8-ol

Drug info:

PubChemData

Smile

CC(C1=NC(=C2C(=N1)N(C(=N2)Br)CC3=CC=CC=C3)N)(Cl)Cl

DOS

IR

Vibrations