Geometry & MOs

Info

ID:	132502
PubChem CID:	51371621
Reduced:	SO2N4C14H21 (1)
Stoich.:	AB2C4D14E21 (1)
Weight, g/mol:	310.146347
ΔH_f, kcal/mol:	-70.59
Dipole, Da:	2.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766101
Charge, e:	0

Chem-info

IUPAC name:

6-hydroxy-3-methyl-7-[(4-methylcyclohexyl)methyl]-8-sulfanylidene-4,9-dihydro-1H-purin-2-one

Drug info:

PubChemData

Smile

CC1CCC(CC1)CN2C3=C(NC(=O)N(C3NC2=S)C)[O-]

DOS

IR

Vibrations