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Nucleosides and nucleotides

Regrelor

Also known as INS 50589, [(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]methyl dihydrogen phosphate, Adenosine, N-((ethylamino)carbonyl)-2',3'-o-((1S,2E)-3-phenyl-2-propenylidene)-, 5'-(dihydrogen phosphate)

CAS 787548-03-2Formula C22H25N6O8PMolar mass 532.45 g/mol
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Regrelor chemical structure, C22H25N6O8P, CAS 787548-03-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
787548-03-2
Formula
C22H25N6O8P
Molar mass
532.45 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Regrelor?

Plain description, key identifiers and synonyms

Regrelor is a chemical substance with the molecular formula C22H25N6O8P and a molar mass of 532.45 g/mol. Its CAS registry number is 787548-03-2. The IUPAC name is [(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CAS number
787548-03-2 CAS number cross-checked
Molecular formula
C22H25N6O8P
UNII
Q6C8TY6SW1
InChIKey
NXHAXEBZOXCDKD-XIXRRVGJSA-N
InChI
InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
Canonical SMILES
CCNC(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C2OC(C=Cc3ccccc3)OC21
Isomeric SMILES
CCNC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[C@@H](O4)/C=C/C5=CC=CC=C5

Synonyms

  • INS 50589
  • [(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]methyl dihydrogen phosphate
  • Adenosine, N-((ethylamino)carbonyl)-2',3'-o-((1S,2E)-3-phenyl-2-propenylidene)-, 5'-(dihydrogen phosphate)
  • N-(Ethylcarbamoyl)-2',3'-o-((1S,2E)-3-phenylprop-2-en-1-ylidene)adenosine 5'-(dihydrogen phosphate)
  • regrelorum
  • (((2S,3aR,4R,6R,6aR)-6-(6-((ethylcarbamoyl)amino)-9H-purin-9-yl)-2-(2-phenylethenyl)-tetrahydro-2H-furo(3,4-d)(1,3)dioxol-4-yl)methoxy)phosphonic acid
  • ((2S,3aR,4R,6R,6aR)-6-(6-(ethylcarbamoylamino)purin-9-yl)-2-((E)-2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro(4,3-d)(1,3)dioxol-4-yl)methyl dihydrogen phosphate
  • {[(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}phosphonic acid
  • N-(Ethylcarbamoyl)-2',3'-O-[(1S,2E)-3-phenylprop-2-en-1-ylidene]adenosine 5'-(dihydrogen phosphate)
  • [(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
532.45 g/molcalc.
Exact mass
532.1471 Dacalc.
LogP (octanol/water)
1.8calc.
Topological polar surface area
179.2 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
8calc.
Heavy atoms
37calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.36calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C(=CC1OC2COC(n3cnc4cncnc43)C2O1)c1ccccc1

C(=CC1OC2COC(n3cnc4cncnc43)C2O1)c1ccccc1

5 rings, 25 atoms.

3 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Regrelor suppliers

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Where suppliers are based

1 supplier in 1 country

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Regrelor price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Purinergic P2 Receptor Antagonists

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Regrelor is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Regrelor is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Regrelor, based on the data on this page

What is Regrelor?

Regrelor is a chemical substance with the molecular formula C22H25N6O8P and a molar mass of 532.45 g/mol. Its CAS registry number is 787548-03-2.

What is the CAS number of Regrelor?

The CAS registry number of Regrelor is 787548-03-2.

What is the molecular formula and weight of Regrelor?

The molecular formula of Regrelor is C22H25N6O8P and its molar mass is 532.45 g/mol.

What is Regrelor used for?

Known uses and roles of Regrelor include purinergic p2 receptor antagonists.

Is Regrelor hazardous?

No GHS hazard classification for Regrelor is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Regrelor?

Regrelor is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Regrelor?

CompoundList lists 1 supplier of Regrelor in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Regrelor?

Suppliers quote Regrelor on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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