Geometry & MOs

Info

ID:

15761

PubChem CID:

449669

Reduced:

NaTcS2O9N11C29H34 (1)

Stoich.:

ABC2D9E11F29G34 (1)

Weight, g/mol:

866.094258

ΔHf, kcal/mol:

-95.56

Dipole, Da:

35.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.980807

Charge, e:

 1

Chem-info

IUPAC name:

sodium;(2R)-2-[2-[(2R)-1-[2-[[(4S)-4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-oxo-3-sulfidopropan-2-yl]azanidylethylazanidyl]-3-sulfidopropanoate;oxo(99Tc)technetium-99(5+)

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)NCCNC(=O)[C@H](C[S-])[N-]CC[N-][C@@H](C[S-])C(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.O=[99Tc+5].[Na+]

DOS

IR

Vibrations