Geometry & MOs

Info

ID:

379250

PubChem CID:

134356917

Reduced:

N4O4C23H29 (2)

Stoich.:

A4B4C23D29 (2)

Weight, g/mol:

640.3234

ΔHf, kcal/mol:

-236.07

Dipole, Da:

7.78

IP(EA), eV:

 -8.82(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-2-amino-5-[[(3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-(benzylamino)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]hexanamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)C(=C(C1=O)C)C(C)(C)CC(=O)NC(CC[C@@H](CC2[C@@H](C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)CNCC5=CC=CC=C5)C(=O)NCCC6=CC=C(C=C6)OC)C

DOS

IR

Vibrations