Geometry & MOs

Info

ID:

59752

PubChem CID:

24895673

Reduced:

ClS2O11N15C56H70 (1)

Stoich.:

AB2C11D15E56F70 (1)

Weight, g/mol:

603.363608

ΔHf, kcal/mol:

-424.04

Dipole, Da:

8.3

IP(EA), eV:

 -8.69(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S)-2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N,N-diethylcyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)NC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)N)C(=O)N[C@@H](CC6=CC=C(C=C6)NC(=O)N)C(=O)N)O

DOS

IR

Vibrations