Geometry & MOs

Info

ID:	185012
PubChem CID:	77239994
Reduced:	KO3N4C31H32 (1)
Stoich.:	AB3C4D31E32 (1)
Weight, g/mol:	334.113801
ΔH_f, kcal/mol:	-4.07
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

1-methylpurine-2,6-dione;3-methyl-5,7,8,9-tetrahydro-4H-purine-2,6-dione

Drug info:

PubChemData

Smile

CCCCC1=C(C(=O)N(C(=N1)C)CC2=CC=CC=C2)CC3=CC=C(C=C3)C4=CC=CC=C4C5NC(=O)ON5.[K]

DOS

IR

Vibrations