Geometry & MOs

Info

ID:

427298

PubChem CID:

135156721

Reduced:

ClO7N8C24H27 (1)

Stoich.:

AB7C8D24E27 (1)

Weight, g/mol:

615.116833

ΔHf, kcal/mol:

-144.13

Dipole, Da:

6.13

IP(EA), eV:

 -9.48(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(3-carboxyphenyl)phenyl]methyl]propanedioic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=CC=C1)(C(=O)OCC)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)O)N=[N+]=[N-]

DOS

IR

Vibrations