Geometry & MOs

Info

ID:	223401
PubChem CID:	85334975
Reduced:	NSO2C18H25 (1)
Stoich.:	ABC2D18E25 (1)
Weight, g/mol:	320.172265
ΔH_f, kcal/mol:	-83.09
Dipole, Da:	5.12
IP(EA), eV:	-8.72(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(5-hydroxyhexyl)-1-methyl-8,9-dihydro-7H-purino[9,8-a]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1(CC2=C(C=CS2)C(=CC(=O)C3CCCCC3OC)N1)C

DOS

IR

Vibrations