Geometry & MOs

Info

ID:

173469

PubChem CID:

75642152

Reduced:

OSN3H10C12 (1)

Stoich.:

ABC3D10E12 (1)

Weight, g/mol:

387.22704

ΔHf, kcal/mol:

97.8

Dipole, Da:

2.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.886493

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-ethoxyethyl)-1,7-dimethyl-9-phenyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CCSC2=NC(=CN=N2)[O-]

DOS

IR

Vibrations