Geometry & MOs

Info

ID:

15630

PubChem CID:

446354

Reduced:

P2N5O14C17H24 (1)

Stoich.:

A2B5C14D17E24 (1)

Weight, g/mol:

584.079499

ΔHf, kcal/mol:

-651.18

Dipole, Da:

6.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.137953

Charge, e:

 1

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C1=CN2C=NC3=C(C2=N1)NC=[N+]3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)O

DOS

IR

Vibrations