Geometry & MOs

Info

ID:	3031
PubChem CID:	9068
Reduced:	ClSP2N4O7C12H19 (1)
Stoich.:	ABC2D4E7F12G19 (1)
Weight, g/mol:	460.013822
ΔH_f, kcal/mol:	-409.03
Dipole, Da:	7.62
IP(EA), eV:	-8.52(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate;chloride

Drug info:

PubChemData

Smile

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]

DOS

IR

Vibrations