Geometry & MOs

Info

ID:	186514
PubChem CID:	77440667
Reduced:	OF3N7C25H34 (1)
Stoich.:	AB3C7D25E34 (1)
Weight, g/mol:	418.08786
ΔH_f, kcal/mol:	-168.34
Dipole, Da:	10.32
IP(EA), eV:	-9.05(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-bromo-3-ethyl-5-[(4-methoxyphenyl)methyl]-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-3-ium-4-one

Drug info:

PubChemData

Smile

CCC1=CN(C(=N1)C2CCN(CC2)C3=NC=NC4=C3C(CC(=O)N4)C(F)(F)F)CCNC5CCCC5

DOS

IR

Vibrations