Geometry & MOs

Info

ID:	219946
PubChem CID:	85165074
Reduced:	ClN2S2O6H27C31 (1)
Stoich.:	AB2C2D6E27F31 (1)
Weight, g/mol:	620.15066
ΔH_f, kcal/mol:	-138.19
Dipole, Da:	3.11
IP(EA), eV:	-8.94(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dipropan-2-yl 2-[[3-bromo-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C(C)(C)OC5=CC=C(C=C5)Cl

DOS

IR

Vibrations