Geometry & MOs

Info

ID:	223550
PubChem CID:	85335219
Reduced:	BrPN5O7C10H11 (1)
Stoich.:	ABC5D7E10F11 (1)
Weight, g/mol:	427.15418
ΔH_f, kcal/mol:	-240.63
Dipole, Da:	3.98
IP(EA), eV:	-9.32(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,4-dichlorophenyl)methylamino]-7-(5-ethoxypentyl)-2,3,4,5-tetrahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

C1C2C(C(C(O2)ON3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O

DOS

IR

Vibrations