Geometry & MOs

Info

ID:	40513
PubChem CID:	8144256
Reduced:	SN3O3H18C22 (1)
Stoich.:	AB3C3D18E22 (1)
Weight, g/mol:	403.099063
ΔH_f, kcal/mol:	31.29
Dipole, Da:	7.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838433
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H](C2=CC=CO2)[NH2+]CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations