Geometry & MOs

Info

ID:	217987
PubChem CID:	85088700
Reduced:	N4O4H22C23 (1)
Stoich.:	A4B4C22D23 (1)
Weight, g/mol:	420.202222
ΔH_f, kcal/mol:	-59.9
Dipole, Da:	3.47
IP(EA), eV:	-8.67(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[8-(3-aminopiperidin-1-yl)-3-(cyanomethyl)-1-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC2C3C(C(N2C1)C4=CC=C(C=C4)C(=N)N)C(=O)N(C3=O)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations