Geometry & MOs

Info

ID:	445680
PubChem CID:	135268889
Reduced:	ClON4C26H33 (1)
Stoich.:	ABC4D26E33 (1)
Weight, g/mol:	451.201968
ΔH_f, kcal/mol:	41.72
Dipole, Da:	3.03
IP(EA), eV:	-7.88(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[7-[(4-fluorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-3-methyl-2-oxo-6H-purin-8-yl]-1-methylcyclohexa-2,4-diene-1-carbonitrile

Drug info:

PubChemData

Smile

CN(CCCO)C(=C)C1=C(NC(N1CC2=CC=CC=C2)CC3=CC(=CC=C3)Cl)N(C)C=C

DOS

IR

Vibrations