Geometry & MOs

Info

ID:	28741
PubChem CID:	829274
Reduced:	O3N5C17H19 (1)
Stoich.:	A3B5C17D19 (1)
Weight, g/mol:	296.094312
ΔH_f, kcal/mol:	-65.79
Dipole, Da:	5.68
IP(EA), eV:	-8.56(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-ethyl-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C[C@H](CN3C2=NC4=C3C(=O)N(C(=O)N4C)C)O

DOS

IR

Vibrations