Geometry & MOs

Info

ID:	445740
PubChem CID:	135269247
Reduced:	ClN4C20H29 (1)
Stoich.:	AB4C20D29 (1)
Weight, g/mol:	398.091246
ΔH_f, kcal/mol:	70.81
Dipole, Da:	2.1
IP(EA), eV:	-8.34(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one

Drug info:

PubChemData

Smile

CCC(C)(C)C1NN(C(=C)NC(=C)C(=C)N1CC2=CC=C(C=C2)Cl)C

DOS

IR

Vibrations