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(E) -DIDS monohydrate sodium

CAT: 0013-GTR19274930-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274930-01Size:50 mg
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Description
(E) -DIDS monohydrate sodium is the E-isomer of DIDS monohydrate sodium. DIDS acts as an hRAD51 inhibitor with an IC50 value of 90 μM and exhibits significant inhibitory activity against HIV-1 integrase, with an IC50 of 5 μM.
CAS Number
1263143-51-6
Smiles
O=S (C (C=C (C=C1) N=C=S) =C1/C=C/C2=C (C=C (C=C2) N=C=S) S (=O) ([O-]) =O) ([O-]) =O.[Na+].O.[Na+]
Molecular Formula
C16H10N2Na2O7S4
Molecular Weight
516.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Disodium 4,4'-diisothiocyanato-2,2'-stilbenedisulphonate hydrate

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CAS Number1263143-51-6
PubChem CID71310072
IUPAC Namedisodium;5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate;hydrate
Molecular FormulaC16H10N2Na2O7S4
Molecular Weight516.5
Topological Polar Surface Area221
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity792
SMILES
C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-].O.[Na+].[Na+]
InChI
InChI=1S/C16H10N2O6S4.2Na.H2O/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;;/h1-8H,(H,19,20,21)(H,22,23,24);;;1H2/q;2*+1;/p-2/b2-1+;;;
InChIKey
ADLZNNLHYLRUDW-YOTINIEPSA-L
Chemical Structure
2D Structure
2D structure of Disodium 4,4'-diisothiocyanato-2,2'-stilbenedisulphonate hydrate
CAS: 1263143-51-6
CID: 71310072
Formula: C16H10N2Na2O7S4
MW: 516.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight516.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass515.91662392
Monoisotopic Mass515.91662392
Topological Polar Surface Area221 Ų
Heavy Atom Count31
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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