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Cocarboxylase tetrahydrate | 68684-55-9

Product name:Cocarboxylase tetrahydrate

CAS No:68684-55-9
MF:C12H18N4O7P2S.4[H2O]
MW:496.36764
CID:58844
PubChem ID:45358321
Names and Identifiers
  • Cocarboxylase tetrahydrate
  • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium P,P'-dioxide tetrahydrate
  • COCABOXYLASETETRAHYDRATE
  • Cocarboxylasetetrahydrate(thiaminediphosphoricacidestertetrahydrate)
  • Thiamine diphosphoric acid ester
  • [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
  • tetrahydrate
  • 68684-55-9
  • Thiamine diphosphate free ester tetrahydrate [MI]
  • 749XRF8JS6
  • 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydrogen phosphonatooxy)(hydroxy)phosphoryloxy)ethyl)-4-methylthiazol-3-ium tetrahydrate
  • Thiamine diphosphate free ester tetrahydrate
  • Cocarboxylase- Tetrahydrat
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt, tetrahydrate
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt, hydrate (1:4)
  • MFCD00150680
  • TRIMETHYLAMMONIUMFORMIATE
  • BCP14856
  • AKOS015896586
  • UNII-749XRF8JS6
  • Cocarboxylase tetrahydrate [WHO-DD]
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt, P,P'-dioxide, tetrahydrate
  • InChIKey:KLOLNRGPRQYTIW-UHFFFAOYSA-N
  • Inchi:1S/C12H18N4O7P2S.ClH.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H;4*1H2
  • SMILES:O.O.O.O.CC1=NC=C(C[N+]2=CSC(CCOP(OP([O-])(O)=O)(O)=O)=C2C)C(N)=N1
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 496.07900
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 15
  • Rotatable Bond Count: 8
  • Monoisotopic Mass: 496.079
  • Heavy Atom Count: 30
  • Complexity: 565
  • 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: 5
  • Topological Polar Surface Area: 204A^2

Experimental Properties

  • LogP: 1.60390
  • PSA: 256.58000
  • Melting Point: >170°C (dec.)
  • Solubility: Water (Slightly)
Security Information
  • Safety Instruction:H303+H313+H333
  • Hazard Statement:H303 may be harmful by ingestion +h313 may be harmful by skin contact +h333 may be harmful by inhalation
  • Warning Statement:P264+P280+P305+P351+P338+P337+P313
  • Storage Condition:Hygroscopic, -20°C Freezer, Under inert atmosphere
  • Signal Word:warning
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1P00JKXX-250mg 96 - 101% (HPLC) 1 week 250mg $124.00/ ¥900.64 16 Dec. 2023
1P00JKXX-10g 96 - 101% (HPLC) 1 week 10g $1478.00/ ¥10,735.01 16 Dec. 2023
1P00JKXX-5g 96 - 101% (HPLC) 1 week 5g $829.00/ ¥6,021.19 16 Dec. 2023
1P00JKXX-1g 96 - 101% (HPLC) 1 week 1g $222.00/ ¥1,612.43 16 Dec. 2023
Brand:aksc Supplier:AK Scientific
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6002AF-10g 95% 10g $1766/ ¥12,826.81 15 Sep. 2023
6002AF-5g 95% 5g $967/ ¥7,023.51 15 Sep. 2023
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