Geometry & MOs

Info

ID:	175122
PubChem CID:	75858857
Reduced:	SN3O3C22H32 (1)
Stoich.:	AB3C3D22E32 (1)
Weight, g/mol:	388.234865
ΔH_f, kcal/mol:	-69.33
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.205625
Charge, e:	1

Chem-info

IUPAC name:

(3-butyl-7-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl-methyl-(2-phenoxyethyl)azanium

Drug info:

PubChemData

Smile

CC(C(=O)NCCC1=CC=CS1)N2CC[NH+](CC2)CC3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations