Geometry & MOs

Info

ID:	82444
PubChem CID:	49856038
Reduced:	O4N5C22H27 (1)
Stoich.:	A4B5C22D27 (1)
Weight, g/mol:	450.237939
ΔH_f, kcal/mol:	-79.7
Dipole, Da:	4.84
IP(EA), eV:	-8.92(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(7S)-7-(2-cyanoethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

Drug info:

PubChemData

Smile

C[C@H]1COCCN1C2=NC(=NC3=C2CO[C@]3(C)CCOC)C4=CC5=C(C=C4)N=C(O5)N

DOS

IR

Vibrations