Geometry & MOs

Info

ID:	49476
PubChem CID:	11533079
Reduced:	F2N3O3C27H27 (1)
Stoich.:	A2B3C3D27E27 (1)
Weight, g/mol:	479.253255
ΔH_f, kcal/mol:	-166.97
Dipole, Da:	3.92
IP(EA), eV:	-8.3(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC(=O)CCCC3=NC4=C(CCCN4)C=C3)F

DOS

IR

Vibrations