Geometry & MOs

Info

ID:	433927
PubChem CID:	135174074
Reduced:	ClO3N8C43H49 (1)
Stoich.:	AB3C8D43E49 (1)
Weight, g/mol:	344.139702
ΔH_f, kcal/mol:	-34.95
Dipole, Da:	6.27
IP(EA), eV:	-8.12(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-acetyl-2-fluoroanilino)-6-amino-9-propan-2-yl-7H-purin-8-one

Drug info:

PubChemData

Smile

C[C@@H]1CCN(C1)CC2=CN=C3C(=C2)C=CN=C3NC4=CC=CC(=C4C)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)CC8CCC(CC8)C(=O)O)Cl

DOS

IR

Vibrations