Geometry & MOs

Info

ID:	218881
PubChem CID:	85090105
Reduced:	N3O8C26H39 (1)
Stoich.:	A3B8C26D39 (1)
Weight, g/mol:	522.282878
ΔH_f, kcal/mol:	-396.1
Dipole, Da:	2.52
IP(EA), eV:	-9.65(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-[2-[8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-1-enyl-3-methyl-2,6-dioxo-5H-purin-1-yl]acetyl]phenyl]-2-methylpropanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(CCC(=O)N)NC(=O)CCC(C(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1

DOS

IR

Vibrations