Geometry & MOs

Info

ID:	445746
PubChem CID:	135269304
Reduced:	ClN5O5C20H22 (1)
Stoich.:	AB5C5D20E22 (1)
Weight, g/mol:	386.247047
ΔH_f, kcal/mol:	-145.43
Dipole, Da:	6.89
IP(EA), eV:	-9.2(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-benzyl-3-methyl-2,6-dimethylidene-8-(4-methylphenyl)-1-propyl-8,9-dihydropurine

Drug info:

PubChemData

Smile

CC1CN=C(O1)COC2=NC3=C(N2CC4=CC=C(C=C4)Cl)C(=O)N(C(=O)N3C)CCO

DOS

IR

Vibrations