Geometry & MOs

Info

ID:	193299
PubChem CID:	78373520
Reduced:	IO3N4H11C17 (1)
Stoich.:	AB3C4D11E17 (1)
Weight, g/mol:	401.206304
ΔH_f, kcal/mol:	52.48
Dipole, Da:	6.44
IP(EA), eV:	-9.13(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=O)N(C2=O)N=CC3=CC(=C(C=C3)OCC#N)I)C=C1

DOS

IR

Vibrations