Geometry & MOs

Info

ID:	224832
PubChem CID:	85433311
Reduced:	NSO3H15C16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	563.322003
ΔH_f, kcal/mol:	-53.98
Dipole, Da:	3.73
IP(EA), eV:	-8.81(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-4,5-dihydropurin-1-yl]acetyl]phenyl]cyclopentanecarboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=NC=C(C(=O)C12)CO)C3=CC=C(C=C3)OC

DOS

IR

Vibrations