Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl)tetrahyd ro-3-furanyl hydrogen phosphate (non-preferred name)

Basic Information

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CAS Number

102029-73-2

Molecular Formula

C23H37N7NaO17P3S

Molecular Weight

832.6 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Insecticides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

Not available

Boiling Point

Not available

Density

Not available

Flash Point

209.4±25.9 °C

Solubility

H2O: 100 mg/mL

SMILES

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CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O.[Na]

InChI

InChI=1S/C23H38N7O17P3S.Na/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);/q;+1/p-1/t13-,16-,17-,18?,22-;/m1./s1

InChIKey

HNLIOWFIXSPFEC-WLYMNMRISA-M

LogP

-1.6961999999999966

Topological Polar Surface Area

363.63000000000005 Å²

Hydrogen Bond Donor/Acceptor

10 / 24

Complexity

1380

Synonyms & References

English

102029-73-2
AKOS030255402
Acetyl Coenzyme A Trisodium Salt
Acetyl coenzyme A sodium salt
Coenzyme A, S-acetate, trisodium salt (9CI)
Acetyl Coenzyme A
Acetyl CoA
Acetyl Coenzyme A (sodium salt)
ACETHYL COENZYME A SODIUM SALT
ACETYL COENZYME A (C2:0) SODIUMPREPARED ENZYMATICA
Acetyl-Coenzym A
C2:0
coenzyme A acetyl derivative (C2:0),sodium salt
Acetyl-S- CoA
Acethyl coenzyme alpha sodium salt
Acetyl coenzyme A sodium salt,Acetyl CoA
coenzyme A acetyl derivative (C2:0), sodium salt
Acetyl-Coenzyme A
Acetyl coenzyme A (C2:0)
MCC6943
029A732
S-[2-[3-[[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] ethanethioate
Acetyl Coenzyme A trisodium
acetyl coa
ACETYL COENZYME A
ACETYL COENZYME A SODIUM SALT

MDL Number

MFCD00078858

FAQ

What are the physical and chemical properties of Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl)tetrahyd ro-3-furanyl hydrogen phosphate (CAS: 102029-73-2)?

The compound is a complex organic salt with a high molecular weight and crystalline form. It has a low solubility in water but higher solubility in organic solvents. Chemically, it is highly reactive, particularly with bases and nucleophiles. The compound shows strong reactivity towards nucleophilic substitution reactions and can form stable complexes with metal ions.

How is Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl)tetrahyd ro-3-furanyl hydrogen phosphate (CAS: 102029-73-2) typically synthesized?

The compound is synthesized via a multi-step reaction involving the condensation of a purine derivative with a sugar analogue followed by a series of functional group transformations. Common catalysts include metal complexes and organocatalysts, with high selectivity and yield achieved through careful control of reaction conditions.

What industries use Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl)tetrahyd ro-3-furanyl hydrogen phosphate (CAS: 102029-73-2)?

This compound is primarily used in the pharmaceutical industry for its potential as a drug candidate, particularly in the development of antiviral and anti-inflammatory agents. It may also find applications in the polymer and sensor industries due to its unique chemical structure and properties.

What precautions should be taken when handling Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl)tetrahyd ro-3-furanyl hydrogen phosphate (CAS: 102029-73-2)?

When handling this compound, it is crucial to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be handled in a well-ventilated area or a fume hood to minimize exposure to the environment. Spills should be cleaned up carefully using appropriate absorbents, and the area should be thoroughly washed down. Refer to the Safety Data Sheet (SDS) for specific handling and disposal instructions.