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MRS 2693 trisodium salt

CAT: 0607-B7080-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-B7080-1Size:1 mg
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Description
P2Y6 agonist
CAS Number
911391-37-2
Product Name Alternative
sodium 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(((hydroxy(phosphonatooxy)phosphoryl)oxy)methyl)tetrahydrofuran-2-yl)-5-iodo-2-oxo-1,2-dihydropyrimidin-4-olate
Field of Research
GPCR G protein P2Y Receptor
Form
Colourless solution
Solubility
<10mM in H2O
Smiles
IC(C([O-])=NC1=O)=CN1[C@@]2([H])[C@@](O)([H])[C@@](O)([H])[C@@](O2)([H])COP(O)(OP([O-])([O-])=O)=O.[Na+].[Na+].[Na+]
Molecular Formula
C9H10IN2Na3O12P2
Molecular Weight
596
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

CID 49797716
CAS Number911391-37-2
PubChem CID49797716
IUPAC Nameazane;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Molecular FormulaC9H22IN5O12P2
Molecular Weight581.15
Topological Polar Surface Area215
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity723
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)I.N.N.N
InChI
InChI=1S/C9H13IN2O12P2.3H3N/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19;;;/h1,4-6,8,13-14H,2H2,(H,20,21)(H,11,15,16)(H2,17,18,19);3*1H3/t4-,5-,6-,8-;;;/m1.../s1
InChIKey
RQIUJDZZLKFQQE-FCIXCQMASA-N
Chemical Structure
2D Structure
2D structure of CID 49797716
CAS: 911391-37-2
CID: 49797716
Formula: C9H22IN5O12P2
MW: 581.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.15
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass580.97849
Monoisotopic Mass580.97849
Topological Polar Surface Area215 Ų
Heavy Atom Count29
Formal Charge0
Complexity723
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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