Geometry & MOs

Info

ID:	328334
PubChem CID:	126700738
Reduced:	N4O4C19H24 (1)
Stoich.:	A4B4C19D24 (1)
Weight, g/mol:	545.275053
ΔH_f, kcal/mol:	-90.9
Dipole, Da:	7.45
IP(EA), eV:	-8.29(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2E)-cyclooct-2-en-1-yl]methyl]hex-5-enoic acid

Drug info:

PubChemData

Smile

C1CN2C3=C(C=C(C=C3OC1)N[C@@H](C4CC4)C(=O)O)N=C2N5CCOCC5

DOS

IR

Vibrations