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Nucleosides and nucleotides

Orb3237844

CAS 945628-57-9Formula C48H54N5O9PMolar mass 875.96 g/mol
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Orb3237844 chemical structure, C48H54N5O9P, CAS 945628-57-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
945628-57-9
Formula
C48H54N5O9P
Molar mass
875.96 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Orb3237844?

Plain description, key identifiers and synonyms

Orb3237844 is a chemical substance with the molecular formula C48H54N5O9P and a molar mass of 875.96 g/mol. Its CAS registry number is 945628-57-9. The IUPAC name is N-[1-[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
N-[1-[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CAS number
945628-57-9
Molecular formula
C48H54N5O9P
InChIKey
QLEUKMYYYZVVED-INXIQYKVSA-N
InChI
InChI=1S/C48H54N5O9P/c1-32(2)53(33(3)4)63(59-30-14-28-49)62-43-42-45(52-29-27-41(51-46(52)55)50-44(54)35-15-10-8-11-16-35)61-47(43,34(5)60-42)31-58-48(36-17-12-9-13-18-36,37-19-23-39(56-6)24-20-37)38-21-25-40(57-7)26-22-38/h8-13,15-27,29,32-34,42-43,45H,14,30-31H2,1-7H3,(H,50,51,54,55)/t34-,42+,43-,45+,47-,63?/m0/s1
Canonical SMILES
COc1ccc(C(OCC23OC(n4ccc(NC(=O)c5ccccc5)nc4=O)C(OC2C)C3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
Isomeric SMILES
C[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)OP(N(C(C)C)C(C)C)OCCC#N)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC

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
875.96 g/molcalc.
Exact mass
875.3659 Dacalc.
LogP (octanol/water)
8.24calc.
Topological polar surface area
155.6 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
19calc.
Heavy atoms
63calc.
Rings
7calc.
Aromatic rings
5calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Fails (3 violations)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, O=C(Nc1ccn(C2OC3(COC(c4ccccc4)(c4ccccc4)c4ccccc4)COC2C3)c(=O)n1)c1ccccc1

O=C(Nc1ccn(C2OC3(COC(c4ccccc4)(c4ccccc4)c4ccccc4)COC2C3)c(=O)n1)c1ccccc1

7 rings, 44 atoms.

6 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.

Orb3237844 suppliers

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Orb3237844 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Orb3237844 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 Orb3237844 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3237844, based on the data on this page

What is Orb3237844?

Orb3237844 is a chemical substance with the molecular formula C48H54N5O9P and a molar mass of 875.96 g/mol. Its CAS registry number is 945628-57-9.

What is the CAS number of Orb3237844?

The CAS registry number of Orb3237844 is 945628-57-9.

What is the molecular formula and weight of Orb3237844?

The molecular formula of Orb3237844 is C48H54N5O9P and its molar mass is 875.96 g/mol.

Is Orb3237844 hazardous?

No GHS hazard classification for Orb3237844 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 Orb3237844?

Orb3237844 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 Orb3237844?

Post a free request on CompoundList and suppliers of Orb3237844 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3237844?

Suppliers quote Orb3237844 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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