Geometry & MOs

Info

ID:	180720
PubChem CID:	76674302
Reduced:	SF3N3O4C29H32 (1)
Stoich.:	AB3C3D4E29F32 (1)
Weight, g/mol:	432.09094
ΔH_f, kcal/mol:	-258.49
Dipole, Da:	5.17
IP(EA), eV:	-8.6(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[(5-bromo-2-methoxyphenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one

Drug info:

PubChemData

Smile

CC(C)(C)S(=O)NC(CC1=CC(=C(C=C1F)F)F)C2CC3CCC(C2)N3C(=O)CN4C(=O)C5=CC=CC=C5C4=O

DOS

IR

Vibrations