Geometry & MOs

Info

ID:

162272

PubChem CID:

57394142

Reduced:

O3N5H25C30 (1)

Stoich.:

A3B5C25D30 (1)

Weight, g/mol:

377.125467

ΔHf, kcal/mol:

55.46

Dipole, Da:

3.09

IP(EA), eV:

 -8.9(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCN4C5=CC=CC6=C5C(=CC=C6)C4=C(C#N)C#N

DOS

IR

Vibrations