Cas no 104114-88-7 (Thiazolium,2-acetyl-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)-,chloride (1:1))

Thiazolium,2-acetyl-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)-,chloride (1:1) structure
104114-88-7 structure
Product Name:Thiazolium,2-acetyl-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)-,chloride (1:1)
CAS No:104114-88-7
MF:C14H21ClN4O9P2S
MW:518.803462743759
CID:169081
PubChem ID:147057
Update Time:2025-04-19

Thiazolium,2-acetyl-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)-,chloride (1:1) Chemical and Physical Properties

Names and Identifiers

    • Thiazolium,2-acetyl-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)-,chloride (1:1)
    • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-[hydroxy(phosphonooxy)phosphoryl]oxyacetate,chloride
    • 2-acetylthiamine pyrophosphate
    • Thiazolium,2-acetyl-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,...
    • 2-Acetylthiamin pyrophosphate
    • 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium chloride
    • 104114-88-7
    • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-[hydroxy(phosphonooxy)phosphoryl]oxyacetate;chloride
    • Acetylthiamine diphosphate
    • Inchi： 1S/C14H20N4O9P2S.ClH/c1-9-12(30-8-18(9)6-11-5-16-10(2)17-14(11)15)3-4-25-13(19)7-26-29(23,24)27-28(20,21)22;/h5,8H,3-4,6-7H2,1-2H3,(H4-,15,16,17,20,21,22,23,24);1H
    • InChI Key： FCISWEMZFAELCQ-UHFFFAOYSA-N
    • SMILES： [Cl-].S1C=[N+](CC2=CN=C(C)N=C2N)C(C)=C1CCOC(COP(=O)(O)OP(=O)(O)O)=O

Computed Properties

  • Exact Mass: 496.8551
  • Monoisotopic Mass: 518.0193
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 11
  • Complexity: 684
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: nothing
  • Topological Polar Surface Area: 224

Experimental Properties

  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • PSA: 190.56
  • LogP: 1.55520

Thiazolium,2-acetyl-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)-,chloride (1:1) Related Literature

104114-88-7 (Thiazolium,2-acetyl-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)-,chloride (1:1)) Related Products

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