Geometry & MOs

Info

ID:	308290
PubChem CID:	125325790
Reduced:	INO8H26C29 (1)
Stoich.:	ABC8D26E29 (1)
Weight, g/mol:	879.16764
ΔH_f, kcal/mol:	-211.46
Dipole, Da:	4.77
IP(EA), eV:	-8.76(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[2-[3-[[(2R)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2R)-2-ethyl-3-oxobutanethioate

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

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)NC(=O)C6=CC=C(C=C6)I

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

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)NC(=O)C6=CC=C(C=C6)I

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):