Geometry & MOs

Info

ID:	445733
PubChem CID:	135269188
Reduced:	N3C19H29 (1)
Stoich.:	A3B19C29 (1)
Weight, g/mol:	451.183124
ΔH_f, kcal/mol:	54.24
Dipole, Da:	1.06
IP(EA), eV:	-7.97(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-7-(3-methylbutyl)-1-(3-nitrosopropyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CCCN(C)C(=C)/C(=C(/C)\N(C)C=C)/NCC1=CC=CC=C1

DOS

IR

Vibrations