Geometry & MOs

Info

ID:	1197
PubChem CID:	3974
Reduced:	N7O7C20H21 (1)
Stoich.:	A7B7C20D21 (1)
Weight, g/mol:	471.150246
ΔH_f, kcal/mol:	-228.38
Dipole, Da:	15.93
IP(EA), eV:	-9.13(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-4H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1C2CN(C(=O)N2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations