Geometry & MOs

Info

ID:	433929
PubChem CID:	135174076
Reduced:	ClON9C34H36 (1)
Stoich.:	ABC9D34E36 (1)
Weight, g/mol:	346.155352
ΔH_f, kcal/mol:	85.57
Dipole, Da:	2.0
IP(EA), eV:	-8.52(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-acetyl-2-fluorocyclohexa-2,4-dien-1-yl)amino]-6-amino-9-propan-2-yl-7H-purin-8-one

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=NC3=C2N=CC(=C3)CN4CCCC4)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)C)Cl

DOS

IR

Vibrations