Geometry & MOs

Info

ID:	27874
PubChem CID:	823975
Reduced:	ClOSN3H12C16 (1)
Stoich.:	ABCD3E12F16 (1)
Weight, g/mol:	222.111676
ΔH_f, kcal/mol:	35.73
Dipole, Da:	4.47
IP(EA), eV:	-8.8(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,9-dimethyl-8-propyl-3H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC1=C2C(=C(C=C1)Cl)[C@]3(C(=O)N2)NN=C(S3)C4=CC=CC=C4

DOS

IR

Vibrations