Geometry & MOs

Info

ID:	223593
PubChem CID:	85335286
Reduced:	SO5C25H36 (1)
Stoich.:	AB5C25D36 (1)
Weight, g/mol:	450.225363
ΔH_f, kcal/mol:	-218.23
Dipole, Da:	1.34
IP(EA), eV:	-8.82(0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-but-2-ynyl-N-methyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ium-1-ylidene-5H-purine-3-carboxamide

Drug info:

PubChemData

Smile

CC(C1=CC=CC(=C1)COC)C(C=CC2CCC(=O)C2CCSCCCC(=O)OC)O

DOS

IR

Vibrations