Geometry & MOs

Info

ID:	445671
PubChem CID:	135268842
Reduced:	FO2N6H27C28 (1)
Stoich.:	AB2C6D27E28 (1)
Weight, g/mol:	469.118668
ΔH_f, kcal/mol:	21.39
Dipole, Da:	7.53
IP(EA), eV:	-8.56(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-aminooxypropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfonylpurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C(C)C2=NN=C(C=C2)OCCC#N)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F

DOS

IR

Vibrations