Geometry & MOs

Info

ID:	189985
PubChem CID:	77936610
Reduced:	N4O4C17H18 (1)
Stoich.:	A4B4C17D18 (1)
Weight, g/mol:	299.138225
ΔH_f, kcal/mol:	-114.82
Dipole, Da:	5.31
IP(EA), eV:	-9.02(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1CC(OC1N2C=C3C=CC(=O)NC4=C3C2=NC=N4)COC(=O)C

DOS

IR

Vibrations