Geometry & MOs

Info

ID:	427292
PubChem CID:	135156683
Reduced:	ClFSN4O5H26C29 (1)
Stoich.:	ABCD4E5F26G29 (1)
Weight, g/mol:	758.175076
ΔH_f, kcal/mol:	-144.3
Dipole, Da:	4.93
IP(EA), eV:	-8.83(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methoxy]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate

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

C1CCC(C1)SC2=NC(=NC3=C2N=CN3[C@H]4[C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)F)Cl

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

C1CCC(C1)SC2=NC(=NC3=C2N=CN3[C@H]4[C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)F)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):