Geometry & MOs

Info

ID:	307545
PubChem CID:	125307435
Reduced:	ClSO3N4H21C26 (1)
Stoich.:	ABC3D4E21F26 (1)
Weight, g/mol:	443.191717
ΔH_f, kcal/mol:	11.15
Dipole, Da:	6.3
IP(EA), eV:	-8.41(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[(6aR)-3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]phenyl]methylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)CS[C@H]2N=C3C4=CC=CC=C4N=C3C(=O)N2C5=CC=C(C=C5)Cl

DOS

IR

Vibrations