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Nucleosides and nucleotides

beta-Alanyl-CoA

Also known as beta-aminopropionyl-CoA, 3-aminopropionyl-CoA, S-beta-Ala-CoA

CAS 6875-55-4Formula C24H41N8O17P3SMolar mass 838.62 g/mol
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beta-Alanyl-CoA chemical structure, C24H41N8O17P3S, CAS 6875-55-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
6875-55-4
Formula
C24H41N8O17P3S
Molar mass
838.62 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is beta-Alanyl-CoA?

Plain description, key identifiers and synonyms

Beta-alanyl-CoA is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It is functionally related to a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-aminopropanethioate
CAS number
6875-55-4
Molecular formula
C24H41N8O17P3S
InChIKey
RUWSXZUPLIXLGD-IEXPHMLFSA-N
InChI
InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
Canonical SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN
Isomeric SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCN)O

Synonyms

  • beta-aminopropionyl-CoA
  • 3-aminopropionyl-CoA
  • S-beta-Ala-CoA
  • S-beta-alanyl-CoA
  • beta-alanyl-coenzyme A
  • S-beta-Alanyl-coenzym-A
  • S-beta-alanyl-coenzyme-A
  • 3-aminopropionyl-coenzyme A
  • beta-aminopropionyl-coenzyme A
  • 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

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
838.62 g/molcalc.
Exact mass
838.1523 Dacalc.
LogP (octanol/water)
-1.99calc.
Topological polar surface area
389.7 Ųcalc.
Hydrogen bond donors
10calc.
Hydrogen bond acceptors
19calc.
Rotatable bonds
21calc.
Heavy atoms
53calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.67calc.
Formal charge
0calc.
Stereocentres
7calc.
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, c1ncc2ncn(C3CCCO3)c2n1

c1ncc2ncn(C3CCCO3)c2n1

3 rings, 14 atoms.

3,221 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.

beta-Alanyl-CoA suppliers

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

Frequently asked questions

Quick answers about beta-Alanyl-CoA, based on the data on this page

What is beta-Alanyl-CoA?

Beta-alanyl-CoA is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It is functionally related to a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-).

What is the CAS number of beta-Alanyl-CoA?

The CAS registry number of beta-Alanyl-CoA is 6875-55-4.

What is the molecular formula and weight of beta-Alanyl-CoA?

The molecular formula of beta-Alanyl-CoA is C24H41N8O17P3S and its molar mass is 838.62 g/mol.

Is beta-Alanyl-CoA hazardous?

No GHS hazard classification for beta-Alanyl-CoA 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 beta-Alanyl-CoA?

beta-Alanyl-CoA 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 beta-Alanyl-CoA?

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

What is the price of beta-Alanyl-CoA?

Suppliers quote beta-Alanyl-CoA 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

Practical guides that help when you source, ship or handle beta-Alanyl-CoA

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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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