Geometry & MOs

Info

ID:	445758
PubChem CID:	135269357
Reduced:	ClO3N5C27H32 (1)
Stoich.:	AB3C5D27E32 (1)
Weight, g/mol:	439.181981
ΔH_f, kcal/mol:	-53.76
Dipole, Da:	4.52
IP(EA), eV:	-9.08(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-aminopropyl)-7-benzyl-8-[4-(difluoromethyl)phenyl]-3-methylpurine-2,6-dione

Drug info:

PubChemData

Smile

CC(C)C1=CC=CC(=CC1)C2=NC3=C(N2CC4=NC=C(C=C4)Cl)C(=O)N(C(=O)N(C3)C)CCCCO

DOS

IR

Vibrations