Geometry & MOs

Info

ID:	4080
PubChem CID:	10713
Reduced:	Cl2O5N8C20H20 (1)
Stoich.:	A2B5C8D20E20 (1)
Weight, g/mol:	522.093371
ΔH_f, kcal/mol:	-128.86
Dipole, Da:	1.22
IP(EA), eV:	-9.11(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl

DOS

IR

Vibrations