Geometry & MOs

Info

ID:	161009
PubChem CID:	57390512
Reduced:	N2S2O5H20C21 (1)
Stoich.:	A2B2C5D20E21 (1)
Weight, g/mol:	410.223038
ΔH_f, kcal/mol:	-123.67
Dipole, Da:	9.48
IP(EA), eV:	-9.35(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[9-cyclopentyl-8-(2-fluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=CN=C(S1)C2=CC3=C(C=C2)OC4=C3C=CC(=C4)S(=O)(=O)N[C@@H](C(C)C)C(=O)O

DOS

IR

Vibrations