Geometry & MOs

Info

ID:	12111
PubChem CID:	130389
Reduced:	O4N9C20H23 (1)
Stoich.:	A4B9C20D23 (1)
Weight, g/mol:	453.1873
ΔH_f, kcal/mol:	-82.16
Dipole, Da:	9.5
IP(EA), eV:	-8.84(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-5-amino-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N

DOS

IR

Vibrations