Geometry & MOs

Info

ID:	84235
PubChem CID:	49865086
Reduced:	FO3N5C16H22 (1)
Stoich.:	AB3C5D16E22 (1)
Weight, g/mol:	380.197217
ΔH_f, kcal/mol:	-113.3
Dipole, Da:	3.25
IP(EA), eV:	-8.79(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4R,5S)-4-fluoro-2-(hydroxymethyl)-3,4-dimethyl-5-[6-(4-methylpiperazin-1-yl)purin-9-yl]oxolan-3-ol

Drug info:

PubChemData

Smile

C[C@@]1([C@H](O[C@@H]([C@]1(C)F)N2C=NC3=C(N=CN=C32)NCC4CC4)CO)O

DOS

IR

Vibrations