Geometry & MOs

Info

ID:	152033
PubChem CID:	56310882
Reduced:	ClO2N3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	452.253589
ΔH_f, kcal/mol:	-71.18
Dipole, Da:	5.86
IP(EA), eV:	-9.03(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-7-methyl-8-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC(=O)C(C)N2CCN(CC2)C(=O)CC3=CC=CC=C3C

DOS

IR

Vibrations