Geometry & MOs

Info

ID:	40469
PubChem CID:	8144191
Reduced:	OSN5C21H26 (1)
Stoich.:	ABC5D21E26 (1)
Weight, g/mol:	421.182398
ΔH_f, kcal/mol:	83.91
Dipole, Da:	6.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802723
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(R)-furan-2-yl(phenyl)methyl]amino]methyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4OC

DOS

IR

Vibrations