Geometry & MOs

Info

ID:

47256

PubChem CID:

10530980

Reduced:

O3C7H9 (4)

Stoich.:

A3B7C9 (4)

Weight, g/mol:

564.177562

ΔHf, kcal/mol:

-519.71

Dipole, Da:

6.11

IP(EA), eV:

 -10.39(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,5R)-5-[2-amino-4-chloro-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@@H]3[C@@H]4C([C@@H]5[C@H](C3OC(O4)(O5)C)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C)O

DOS

IR

Vibrations