Geometry & MOs

Info

ID:	166942
PubChem CID:	74757566
Reduced:	FS2O3N4C20H21 (1)
Stoich.:	AB2C3D4E20F21 (1)
Weight, g/mol:	453.237604
ΔH_f, kcal/mol:	-10.59
Dipole, Da:	6.54
IP(EA), eV:	-8.98(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-cyanophenyl)methyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]propanoate

Drug info:

PubChemData

Smile

CCN(CC)CCN(C1=NC2=C(S1)C=C(C=C2)F)C(=O)C=CC3=CC=C(S3)[N+](=O)[O-]

DOS

IR

Vibrations