Geometry & MOs

Info

ID:	384325
PubChem CID:	134976778
Reduced:	SP3N5O11C17H19 (1)
Stoich.:	AB3C5D11E17F19 (1)
Weight, g/mol:	597.024939
ΔH_f, kcal/mol:	-484.79
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760463
Charge, e:	0

Chem-info

IUPAC name:

[[(2R,3S,5R)-5-(6-amino-2-benzylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

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

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)CC4=CC=CC=C4)N)COP(=S)([O-])OP(=O)([O-])OP(=O)(O)[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

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)CC4=CC=CC=C4)N)COP(=S)([O-])OP(=O)([O-])OP(=O)(O)[O-])O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):