Geometry & MOs

Info

ID:	825
PubChem CID:	3405
Reduced:	O6N7C19H19 (1)
Stoich.:	A6B7C19D19 (1)
Weight, g/mol:	441.139681
ΔH_f, kcal/mol:	-165.62
Dipole, Da:	11.03
IP(EA), eV:	-9.22(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

DOS

IR

Vibrations