Geometry & MOs

Info

ID:	166899
PubChem CID:	74751119
Reduced:	S2O3N4C22H27 (1)
Stoich.:	A2B3C4D22E27 (1)
Weight, g/mol:	429.225028
ΔH_f, kcal/mol:	-52.34
Dipole, Da:	7.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762541
Charge, e:	1

Chem-info

IUPAC name:

methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)-4,5-dihydropurin-8-yl]piperazin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)C2=NC3=CC=CC=C3S2)CC(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N

DOS

IR

Vibrations