Geometry & MOs

Info

ID:	169696
PubChem CID:	75139087
Reduced:	O3N4C27H32 (1)
Stoich.:	A3B4C27D32 (1)
Weight, g/mol:	446.231791
ΔH_f, kcal/mol:	-42.6
Dipole, Da:	4.59
IP(EA), eV:	-8.79(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(4-tert-butylphenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)CN2C=NC3C2C(=O)N(C(=O)N3C4=CC(=CC=C4)OC)CC5CC5

DOS

IR

Vibrations