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MRS2698

CAT: 0931-T16139-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T16139-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
934014-05-8
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Bioactivity
MRS2698 is an effective and highly selective agonist of the P2Y2 receptor (EC50: 8 nM) . MRS2698 also is >300-fold P2Y2-selective versus the P2Y4 and P2Y6 receptors.
Smiles
N[C@H]1[C@@](O[C@H](COP(OP(OP(=O)(O)O)(=O)O)(=O)O)[C@H]1O)(N2C(=S)NC(=O)C=C2)[H]
Molecular Formula
C9H16N3O13P3S
Molecular Weight
499.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mrs2698
CAS Number934014-05-8
PubChem CID16116566
IUPAC Name[[(2R,3S,4R,5R)-4-amino-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC9H16N3O13P3S
Molecular Weight499.22
XLogP-8.1
Topological Polar Surface Area280
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity847
SMILES
C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
InChI
InChI=1S/C9H16N3O13P3S/c10-6-7(14)4(23-8(6)12-2-1-5(13)11-9(12)29)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,14H,3,10H2,(H,18,19)(H,20,21)(H,11,13,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChIKey
UWTUUIWWVPWHAA-XVFCMESISA-N
Chemical Structure
2D Structure
2D structure of Mrs2698
CAS: 934014-05-8
CID: 16116566
Formula: C9H16N3O13P3S
MW: 499.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.22
XLogP3-8.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass498.96166974
Monoisotopic Mass498.96166974
Topological Polar Surface Area280 Ų
Heavy Atom Count29
Formal Charge0
Complexity847
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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