Geometry & MOs

Info

ID:	1452
PubChem CID:	4482
Reduced:	PN2O6C7H9 (3)
Stoich.:	AB2C6D7E9 (3)
Weight, g/mol:	744.059469
ΔH_f, kcal/mol:	-861.49
Dipole, Da:	25.16
IP(EA), eV:	-8.95(-2.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[[3-hydroxy-5-(6-oxo-3H-purin-9-yl)-4-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] 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=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4NC=NC5=O)OP(=O)(O)O)O)O)O)C(=O)N

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=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4NC=NC5=O)OP(=O)(O)O)O)O)O)C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):