Geometry & MOs

Info

ID:	311587
PubChem CID:	126594373
Reduced:	PS2O9N10C21H25 (1)
Stoich.:	AB2C9D10E21F25 (1)
Weight, g/mol:	665.060006
ΔH_f, kcal/mol:	-229.76
Dipole, Da:	10.26
IP(EA), eV:	-9.3(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-9-[(1R,3R,4R,5R)-4-[[(2R,3R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-fluoro-6-hydroxy-2-thiabicyclo[3.1.0]hexan-3-yl]-3H-purin-6-one

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([C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)N)OO2)COP(=S)(O)O[C@@H]5[C@@H]([C@H](S[C@H]5N6C=NC7=C6NC(=NC7=O)N)CO)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([C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)N)OO2)COP(=S)(O)O[C@@H]5[C@@H]([C@H](S[C@H]5N6C=NC7=C6NC(=NC7=O)N)CO)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):