Geometry & MOs

Info

ID:	446133
PubChem CID:	135272602
Reduced:	O2F3N8C24H25 (1)
Stoich.:	A2B3C8D24E25 (1)
Weight, g/mol:	486.237939
ΔH_f, kcal/mol:	-83.46
Dipole, Da:	4.85
IP(EA), eV:	-9.14(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(dimethylamino)propyl]-1-(3-hydroxynaphthalen-1-yl)-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)NN=C2)N3C(=O)C4=C(N=C(N4CCN(C)C)C5CN(C5)C(=O)C=C)N=C3C(F)(F)F

DOS

IR

Vibrations