Geometry & MOs

Info

ID:	341896
PubChem CID:	127264589
Reduced:	CaN7O7H19C20 (1)
Stoich.:	AB7C7D19E20 (1)
Weight, g/mol:	471.150246
ΔH_f, kcal/mol:	-181.66
Dipole, Da:	31.39
IP(EA), eV:	-8.24(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(2-amino-5-formyl-4-oxo-1,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CNC3=C(N2C=O)C(=O)N=C(N3)N.[Ca+2]

DOS

IR

Vibrations