Geometry & MOs

Info

ID:	141977
PubChem CID:	52960804
Reduced:	O4N6C21H31 (1)
Stoich.:	A4B6C21D31 (1)
Weight, g/mol:	414.196371
ΔH_f, kcal/mol:	-113.05
Dipole, Da:	5.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795293
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-7-(2-phenylethyl)-8-(2-piperidin-1-ylethylsulfanyl)-9H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCN(CC)CCNC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC(COC3=CC=CC=C3)O

DOS

IR

Vibrations