Geometry & MOs

Info

ID:	146745
PubChem CID:	53742933
Reduced:	NPO4C22H47 (1)
Stoich.:	ABC4D22E47 (1)
Weight, g/mol:	574.280472
ΔH_f, kcal/mol:	-288.4
Dipole, Da:	10.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754587
Charge, e:	0

Chem-info

IUPAC name:

8-butyl-1-ethyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CCCCCCCCC=CCCCCCCCC[N+](C)(C)CCOP(=O)(O)O

DOS

IR

Vibrations