Geometry & MOs

Info

ID:

47523

PubChem CID:

10533819

Reduced:

PSiS2N5O8C46H52 (1)

Stoich.:

ABC2D5E8F46G52 (1)

Weight, g/mol:

927.290934

ΔHf, kcal/mol:

-285.83

Dipole, Da:

6.84

IP(EA), eV:

 -8.72(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-3-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-oxo-2-[(2-tritylsulfanylacetyl)amino]propyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H]([C@@H]1O[P@]2(=S)OCCS2)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)COC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC

DOS

IR

Vibrations