Geometry & MOs

Info

ID:	445744
PubChem CID:	135269295
Reduced:	ON3C18H27 (1)
Stoich.:	AB3C18D27 (1)
Weight, g/mol:	406.200491
ΔH_f, kcal/mol:	15.71
Dipole, Da:	2.03
IP(EA), eV:	-8.09(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(cyclohexa-2,4-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione

Drug info:

PubChemData

Smile

CCCN(C)C(=C)/C(=C(/NC)\NC=C)/OC1=CC=CC(=C1)C

DOS

IR

Vibrations