Geometry & MOs

Info

ID:	190770
PubChem CID:	78054186
Reduced:	SN3O3C28H47 (1)
Stoich.:	AB3C3D28E47 (1)
Weight, g/mol:	428.196074
ΔH_f, kcal/mol:	-157.72
Dipole, Da:	4.01
IP(EA), eV:	-8.33(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-(1-oxidopyridin-1-ium-4-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1C(CCC2=C1OC(C3C2CCC3)O)OCCCCN4CCN(CC4)C5C6CCCCC6SN5

DOS

IR

Vibrations