Geometry & MOs

Info

ID:

16652

PubChem CID:

474402

Reduced:

PSN10O11C20H25 (1)

Stoich.:

ABC10D11E20F25 (1)

Weight, g/mol:

644.11626

ΔHf, kcal/mol:

-396.56

Dipole, Da:

12.14

IP(EA), eV:

 -9.04(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(2R,3R,4S,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(OC4[C@H](O[C@H](C4O)N5C=NC6=C5NC(=NC6=O)N)CO)S)O)O)NC(=NC2=O)N

DOS

IR

Vibrations