Geometry & MOs

Info

ID:	442257
PubChem CID:	135250855
Reduced:	PN3S3O6C23H34 (1)
Stoich.:	AB3C3D6E23F34 (1)
Weight, g/mol:	419.091608
ΔH_f, kcal/mol:	-305.37
Dipole, Da:	4.95
IP(EA), eV:	-8.68(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-[[(4aR,6R,7aS)-7-hydroxy-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] acetate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NC(=O)N(C=C1)[C@H]2C([C@@H]([C@H](S2)COP(=O)(NCC3=CC=CC=C3)OCCSSC(C)(C)C)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NC(=O)N(C=C1)[C@H]2C([C@@H]([C@H](S2)COP(=O)(NCC3=CC=CC=C3)OCCSSC(C)(C)C)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):