Geometry & MOs

Info

ID:

439423

PubChem CID:

135229197

Reduced:

N5O8C40H67 (1)

Stoich.:

A5B8C40D67 (1)

Weight, g/mol:

1059.452482

ΔHf, kcal/mol:

-401.31

Dipole, Da:

7.47

IP(EA), eV:

 -9.07(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(2R)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

DOS

IR

Vibrations