Geometry & MOs

Info

ID:	318333
PubChem CID:	126650538
Reduced:	SN3F4O4H21C25 (1)
Stoich.:	AB3C4D4E21F25 (1)
Weight, g/mol:	412.97127
ΔH_f, kcal/mol:	-294.27
Dipole, Da:	7.57
IP(EA), eV:	-9.36(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-bromothiophen-2-yl)methyl]-2-chloro-9-(oxolan-2-yl)purin-6-amine

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)C2=C(C=CC(=C2)C(F)(F)F)[C@@H]3CCOC4=C3C=CC(=C4)S(=O)(=O)NC5=NC(=CC=C5)F

DOS

IR

Vibrations