Geometry & MOs

Info

ID:	150160
PubChem CID:	53789847
Reduced:	Cl3N3O3H20C27 (1)
Stoich.:	A3B3C3D20E27 (1)
Weight, g/mol:	431.233268
ΔH_f, kcal/mol:	-25.19
Dipole, Da:	9.17
IP(EA), eV:	-8.8(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[(4-fluorocyclohexyl)methyl]-8-hydroxy-1,3-dimethyl-7-(3-methylbut-2-enyl)-2H-purino[7,8-a]pyrimidine-4,6-dione

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1)C=CC(=C2)OC)C(C3=CC(=O)N(N3)C4=CC(=CC(=C4)Cl)Cl)C(=O)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations