Geometry & MOs

Info

ID:	9895
PubChem CID:	94528
Reduced:	O5N8C24H30 (1)
Stoich.:	A5B8C24D30 (1)
Weight, g/mol:	510.233916
ΔH_f, kcal/mol:	-135.04
Dipole, Da:	5.42
IP(EA), eV:	-8.7(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

DOS

IR

Vibrations