Geometry & MOs

Info

ID:	444443
PubChem CID:	135262445
Reduced:	O3N4C10H12 (2)
Stoich.:	A3B4C10D12 (2)
Weight, g/mol:	647.16201
ΔH_f, kcal/mol:	-172.98
Dipole, Da:	4.85
IP(EA), eV:	-8.86(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 3-[4-[bis(diethoxyphosphoryl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CNC(=O)NC(=O)CN)O)O)O

DOS

IR

Vibrations