Geometry & MOs

Info

ID:	26433
PubChem CID:	647714
Reduced:	ON6C19H26 (1)
Stoich.:	AB6C19D26 (1)
Weight, g/mol:	358.146347
ΔH_f, kcal/mol:	37.07
Dipole, Da:	6.45
IP(EA), eV:	-9.46(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)C2CCN(CC2)C3=NN=NN3C4=CC=CC=C4

DOS

IR

Vibrations