Geometry & MOs

Info

ID:	161690
PubChem CID:	57392338
Reduced:	NC25H42 (1)
Stoich.:	AB25C42 (1)
Weight, g/mol:	330.115047
ΔH_f, kcal/mol:	-6.09
Dipole, Da:	1.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897733
Charge, e:	0

Chem-info

IUPAC name:

1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione

Drug info:

PubChemData

Smile

CCCCCCCCC1=CC=C(C=C1)C2CCC(CC2)[N+](C)(C)CC=C

DOS

IR

Vibrations