Geometry & MOs

Info

ID:	297747
PubChem CID:	117629006
Reduced:	F2S3N4O7C39H44 (1)
Stoich.:	A2B3C4D7E39F44 (1)
Weight, g/mol:	259.086938
ΔH_f, kcal/mol:	-327.28
Dipole, Da:	8.92
IP(EA), eV:	-8.95(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3-fluorophenyl)methylamino]-3,7-dihydropurin-2-one

Drug info:

PubChemData

Smile

CN(CCCN1C2=C(C=C(C=C2)CNC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)SC1=O)C5CCC(CC5)OC(=O)C(C6=CC=CS6)(C7=CC=CS7)O.F.F

DOS

IR

Vibrations