Geometry & MOs

Info

ID:	16865
PubChem CID:	477966
Reduced:	OSN4H12C13 (1)
Stoich.:	ABC4D12E13 (1)
Weight, g/mol:	272.073182
ΔH_f, kcal/mol:	29.97
Dipole, Da:	6.71
IP(EA), eV:	-9.25(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2-methylphenyl)methylsulfanyl]-3,7-dihydropurin-2-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CSC2=NC(=O)NC3=C2NC=N3

DOS

IR

Vibrations