Geometry & MOs

Info

ID:	436180
PubChem CID:	135194344
Reduced:	ClSF3N5O6H29C32 (1)
Stoich.:	ABC3D5E6F29G32 (1)
Weight, g/mol:	744.263417
ΔH_f, kcal/mol:	-254.35
Dipole, Da:	5.84
IP(EA), eV:	-8.83(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[(2R,3S,4S,5R)-4-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1[C@H](O[C@H]([C@@H]1OS(=O)(=O)C(F)(F)F)N2C=NC3=C(N=C(N=C32)Cl)N)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1[C@H](O[C@H]([C@@H]1OS(=O)(=O)C(F)(F)F)N2C=NC3=C(N=C(N=C32)Cl)N)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):