Geometry & MOs

Info

ID:	192672
PubChem CID:	78298831
Reduced:	O2N6C26H29 (1)
Stoich.:	A2B6C26D29 (1)
Weight, g/mol:	186.057532
ΔH_f, kcal/mol:	41.6
Dipole, Da:	2.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800121
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-sulfanylidene-5,7,8,9-tetrahydro-4H-purin-6-one

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations