Geometry & MOs

Info

ID:

16732

PubChem CID:

476159

Reduced:

S2O7N8C22H28 (1)

Stoich.:

A2B7C8D22E28 (1)

Weight, g/mol:

580.152238

ΔHf, kcal/mol:

-210.26

Dipole, Da:

6.58

IP(EA), eV:

 -9.04(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carbonyl]amino]ethanesulfonic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NCCS(=O)(=O)O)N3C=NC4=C(N=CN=C43)N)O)N

DOS

IR

Vibrations