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MRS2179 tetrasodium

CAT: 0931-T23018Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T23018Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1454889-37-2
Target
P2Y Receptor, Others
Related Pathways
Others, GPCR/G Protein, Neuroscience
Bioactivity
Competitive antagonist at P2Y1 receptors
Smiles
CNC1=C2C(N([C@@H]3O[C@@H]([C@H](C3)OP(O)(O)=O)COP(O)(O)=O)C=N2)=NC=N1.[Na].[Na].[Na].[Na]
Molecular Formula
C11H17N5Na4O9P2
Molecular Weight
517.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MRS 2179 tetrasodium salt
CAS Number1454889-37-2
PubChem CID90479745
IUPAC Nametetrasodium;[(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)oxolan-3-yl] phosphate
Molecular FormulaC11H13N5Na4O9P2
Molecular Weight513.16
Topological Polar Surface Area210
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity594
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C11H17N5O9P2.4Na/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;;;;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);;;;/q;4*+1/p-4/t6-,7+,8-;;;;/m0..../s1
InChIKey
XLPQPYQWGFCKEY-IDAKGYGSSA-J
Chemical Structure
2D Structure
2D structure of MRS 2179 tetrasodium salt
CAS: 1454889-37-2
CID: 90479745
Formula: C11H13N5Na4O9P2
MW: 513.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.16
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass512.97792813
Monoisotopic Mass512.97792813
Topological Polar Surface Area210 Ų
Heavy Atom Count31
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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