Geometry & MOs

Info

ID:

427290

PubChem CID:

135156674

Reduced:

S2F3O8N10C55H62 (1)

Stoich.:

A2B3C8D10E55F62 (1)

Weight, g/mol:

518.106523

ΔHf, kcal/mol:

-300.66

Dipole, Da:

8.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779346

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCCN4CCN(CC4)C5=CC=C(C=C5)C6=CC7=C(NC=C7C(=O)C8=C(C=CC(=C8F)N(N9CC[C@H](C9)F)S(=O)[O-])F)N=C6)O

DOS

IR

Vibrations