Geometry & MOs

Info

ID:	218377
PubChem CID:	85089247
Reduced:	NO9C22H31 (1)
Stoich.:	AB9C22D31 (1)
Weight, g/mol:	454.209044
ΔH_f, kcal/mol:	-398.29
Dipole, Da:	4.25
IP(EA), eV:	-9.79(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)ethenyl]anilino]hexanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(COCC(=O)O)N(C(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C

DOS

IR

Vibrations