Geometry & MOs

Info

ID:	436164
PubChem CID:	135194278
Reduced:	ClN5O6C24H28 (1)
Stoich.:	AB5C6D24E28 (1)
Weight, g/mol:	521.147739
ΔH_f, kcal/mol:	-180.7
Dipole, Da:	5.1
IP(EA), eV:	-9.25(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[(2R,3R,5R)-5-(4-amino-6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate

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

CCOC(=O)C(CC1=CC=CC=C1)(C(=O)C)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)O)C

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

CCOC(=O)C(CC1=CC=CC=C1)(C(=O)C)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):