Geometry & MOs

Info

ID:

298885

PubChem CID:

117663336

Reduced:

O9N11C55H71 (1)

Stoich.:

A9B11C55D71 (1)

Weight, g/mol:

454.160082

ΔHf, kcal/mol:

-327.2

Dipole, Da:

1.76

IP(EA), eV:

 -8.01(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=C(C=C(C=C2)[C@H]3CC[C@@H](N3C4=CC=CC(=C4)C5=CN=C(C=C5)N6CCOCC6)C7=CC(=C(C=C7)NC(=O)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)N)N)NC(=O)OC

DOS

IR

Vibrations