Geometry & MOs

Info

ID:	1808
PubChem CID:	5097
Reduced:	ON6C19H26 (1)
Stoich.:	AB6C19D26 (1)
Weight, g/mol:	354.216809
ΔH_f, kcal/mol:	13.17
Dipole, Da:	3.82
IP(EA), eV:	-8.43(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

Drug info:

PubChemData

Smile

CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3

DOS

IR

Vibrations