Geometry & MOs

Info

ID:	133094
PubChem CID:	51474923
Reduced:	SO3N5C19H19 (1)
Stoich.:	AB3C5D19E19 (1)
Weight, g/mol:	388.246098
ΔH_f, kcal/mol:	31.31
Dipole, Da:	11.49
IP(EA), eV:	-9.24(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3,9-dimethyl-1-(2-piperidin-1-ium-1-ylethyl)-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=NN=C2S[C@@H](C)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C

DOS

IR

Vibrations