Geometry & MOs

Info

ID:

162411

PubChem CID:

57394577

Reduced:

S2N4O4H32C37 (1)

Stoich.:

A2B4C4D32E37 (1)

Weight, g/mol:

382.144119

ΔHf, kcal/mol:

68.13

Dipole, Da:

6.97

IP(EA), eV:

 -8.78(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5S)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

Drug info:

PubChemData

Smile

CC1=NOC2=C1N=C(CC(C2)C3=C(C=CC(=C3)CC4=CC(=C(C=C4)O)C5CC6=C(C(=NO6)C)N=C(C5)C7=CC=CS7)O)C8=CC=CS8

DOS

IR

Vibrations