Geometry & MOs

Info

ID:	42090
PubChem CID:	8149169
Reduced:	SN3O4C18H26 (1)
Stoich.:	AB3C4D18E26 (1)
Weight, g/mol:	380.164402
ΔH_f, kcal/mol:	-148.69
Dipole, Da:	19.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783158
Charge, e:	1

Chem-info

IUPAC name:

2-methoxyethyl 5-methyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)CC2=NC3=C(C(=C(S3)C(=O)OCCOC)C)C(=O)N2

DOS

IR

Vibrations