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  2. 102029-73-2

102029-73-2

(name: Acetyl Coenzyme A trisodium)
102029-73-2
Product name:Acetyl Coenzyme A trisodium
CAS No:102029-73-2
MF:C23H38N7Na3O17P3S
MW:878.54
MDL:MFCD00214421
CID:62271
PubChem ID:24890621

Names and Identifiers

  • Acetyl Coenzyme A
  • Acetyl CoA
  • Acetyl Coenzyme A (sodium salt)
  • Acetyl coenzyme A sodium salt
  • Acetyl Coenzyme A Trisodium 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
  • Coenzyme A, S-acetate, trisodium salt (9CI)
  • Coenzyme A, S-acetate, trisodium salt (9CI)
  • 102029-73-2
  • 102029-73-2
  • AKOS030255402
  • AKOS030255402
  • acetyl coa
  • acetyl coa
  • ACETYL COENZYME A
  • ACETYL COENZYME A
  • ACETYL COENZYME A SODIUM SALT
  • ACETYL COENZYME A SODIUM SALT
  • 12-Hydroxy Taurolithocholic Acid Sulfate Disodium Salt
  • 66874-07-5
  • FT-0686822
  • S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate (non-preferred name)
  • Acetyl-CoenzymeA
  • PHENOLPHTHALEINDIBUTYRATE
  • DTXSID00861618
  • SCHEMBL822955
  • XGCDESRMLMCTPI-UHFFFAOYSA-N
  • Acetyl-CoA sodium
  • MDL:MFCD00214421
  • InChIKey:CRTIJMBXIFKWCA-JHJDYNLLSA-N
  • Inchi:1S/C23H38N7O17P3S.3Na/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;3*+1/t13-,16-,17-,18+,22-;;;/m1.../s1
  • SMILES:O[C@@H]1[C@@H]([C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C)O[C@H]1N1C=NC2C(=NC=NC1=2)N)OP(O)(O)=O.[Na+].[Na+].[Na+]

Chemical and Physical Properties

Computed Properties

  • Exact Mass: 809.12600
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 22
  • Rotatable Bond Count: 20
  • Monoisotopic Mass: 832.11554422g/mol
  • Heavy Atom Count: 51
  • Complexity: 1380
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: -5.6
  • Tautomer Count: 2
  • Surface Charge: 0
  • Topological Polar Surface Area: 389

Experimental Properties

  • LogP: 0.04760
  • PSA: 418.36000
  • Boiling Point: Not available
  • Melting Point: Not available
  • Flash Point: 209.4±25.9 °C
  • Solubility: H2O: 100 mg/mL
  • Color/Form: White powder.
  • Solubility: Soluble in water.
  • Density: Not available
Security Information
  • WGK Germany:1
  • Safety Term:24-36/37-45
  • Safety Instruction:S24; S36/37; S45
  • Risk Phrases:R23/24/25
  • Hazardous Material transportation number:NONH for all modes of transport
  • Hazard Statement:H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
  • Warning Statement:P264Thoroughly clean after treatment+P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask+P305If it enters the eyes+P351Rinse carefully with water for a few minutes+P338Remove the contact lens(If any)And easy to operate,Continue flushing+P337If eye irritation persists+P313Obtain medical advice/care
  • Storage Condition:−20°C
  • Hazard Category Code:23/24/25-36/38-39/23/24/25-66-67
  • Signal Word:warning
  • FLUKA BRAND F CODES:3-10-21

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