Geometry & MOs

Info

ID:	179896
PubChem CID:	76552321
Reduced:	ClN4O4C20H22 (1)
Stoich.:	AB4C4D20E22 (1)
Weight, g/mol:	444.272313
ΔH_f, kcal/mol:	-88.28
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865039
Charge, e:	1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC(=CC[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)CC(=O)C3=CC=CC=C3OC)Cl)C

DOS

IR

Vibrations