Geometry & MOs

Info

ID:	220925
PubChem CID:	85240518
Reduced:	SO3C16H22 (1)
Stoich.:	AB3C16D22 (1)
Weight, g/mol:	296.135879
ΔH_f, kcal/mol:	-69.47
Dipole, Da:	5.82
IP(EA), eV:	-8.62(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)pentanoic acid

Drug info:

PubChemData

Smile

CCCCC1C(O1)(C=CCO)S(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations