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2-Methylthioadenosine diphosphate trisodium

CAT: 0931-T23581-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T23581-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
475193-31-8
Target
P2Y Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
2-Methylthioadenosine diphosphate trisodium (2-MeS-ADP) is the salt form of 2-Methylthioadenosine diphosphate, a synthetic analog of adenosine diphosphate (ADP), a potent purinergic P2Y receptor agonist that agonizes human P2Y13 at nanomolar levels, mouse P2Y13 and human P2Y12, induces platelet aggregation and morphological changes, and is indicated for neurological and cardiovascular disease studies.
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(OP([O-])([O-])=O)([O-])=O)N2C3=NC(SC)=NC(N)=C3N=C2.[Na+].[Na+].[Na+]
Molecular Formula
C11H14N5Na3O10P2S
Molecular Weight
539.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Mes-ADP
CAS Number475193-31-8
PubChem CID52942441
IUPAC Nametrisodium;[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
Molecular FormulaC11H14N5Na3O10P2S
Molecular Weight539.24
Topological Polar Surface Area266
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity669
SMILES
CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Na+].[Na+].[Na+]
InChI
InChI=1S/C11H17N5O10P2S.3Na/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21;;;/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1
InChIKey
DYNGCIHMNWOBSU-MSQVLRTGSA-K
Chemical Structure
2D Structure
2D structure of 2-Mes-ADP
CAS: 475193-31-8
CID: 52942441
Formula: C11H14N5Na3O10P2S
MW: 539.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.24
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass538.96296968
Monoisotopic Mass538.96296968
Topological Polar Surface Area266 Ų
Heavy Atom Count32
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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