Geometry & MOs

Info

ID:	42865
PubChem CID:	8150114
Reduced:	SN3O3C23H32 (1)
Stoich.:	AB3C3D23E32 (1)
Weight, g/mol:	429.208613
ΔH_f, kcal/mol:	-134.47
Dipole, Da:	17.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784611
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1R)-1-(1-adamantylmethylamino)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)[NH2+]CC34CC5CC(C3)CC(C5)C4)C

DOS

IR

Vibrations