Geometry & MOs

Info

ID:	427293
PubChem CID:	135156699
Reduced:	ClFN6O12H32C33 (1)
Stoich.:	ABC6D12E32F33 (1)
Weight, g/mol:	582.135126
ΔH_f, kcal/mol:	-360.0
Dipole, Da:	3.44
IP(EA), eV:	-9.34(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzyl-2-[[(2R,3R,4S,5R)-5-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid

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

CCOC(=O)C(CC1=CC=C(C=C1)C(=O)OC)(C(=O)OCC)OC[C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)F)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

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

CCOC(=O)C(CC1=CC=C(C=C1)C(=O)OC)(C(=O)OCC)OC[C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)F)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):