Geometry & MOs

Info

ID:	300018
PubChem CID:	118043830
Reduced:	FON8H21C23 (1)
Stoich.:	ABC8D21E23 (1)
Weight, g/mol:	440.207307
ΔH_f, kcal/mol:	44.76
Dipole, Da:	6.51
IP(EA), eV:	-8.8(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations