thiamine monophosphate - Moligand™ , CAS No.10023-48-0

CAS: 10023-48-0 Cat. No.: T614419 EC Number: 600-039-9 PubChem CID: 1131

GRADE & PURITY Moligand™

Synonyms

GTPL4580 | Thiamin dihydrogenphosphate | Q60998707 | Tiamina monofosfato | NCGC00164500-01 | HZSAJDVWZRBGIF-UHFFFAOYSA-O | thiamin monophosphate | Thiamine phosphate | NCGC00164500-02 | Aneurine monophosphate | thiamine monophosphate | 3-((4-Amino-2-methy

Storage

Room temperature

Specifications

Synonyms

GTPL4580 | Thiamin dihydrogenphosphate | Q60998707 | Tiamina monofosfato | NCGC00164500-01 | HZSAJDVWZRBGIF-UHFFFAOYSA-O | thiamin monophosphate | Thiamine phosphate | NCGC00164500-02 | Aneurine monophosphate | thiamine monophosphate | 3-((4-Amino-2-methy

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O
• IUPAC Name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium
• InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
• INCHI: 1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
• PubChem CID: 1131

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Thiamines
          • Level6 Thiamine phosphates

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Thiamines
• Direct Parent: Thiamine phosphates
• Alternative Parents: Monoalkyl phosphates 4,5-disubstituted thiazoles Imidolactams Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine-phosphate - 4,5-disubstituted 1,3-thiazole - Monoalkyl phosphate - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.
• External Descriptors: 1,3-thiazolium cation

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 345.340 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 345.079 Da
• Monoisotopic Mass: 345.079 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 1
• Complexity: 413.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Dianjiang Yu, Haofeng Chen, Yang Zhang, Yueyang Chen, Hongwei Chen, Shujin Lin, Junyi Wang, Haoyi Yang, Xueping Ling, Ning He, Jifeng Yuan.  (2026)  Biosensor-guided indexing of genome evolution for boosting microbial chemical synthesis.  TRENDS IN BIOTECHNOLOGY,      [PMID:41741258] [10.1016/j.tibtech.2025.12.019]