BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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thiamine monophosphate

Graphical representations:

thiamine monophosphate image

Molecular Formula: C12 H18 N4 O4 P S +

Natural Isotopic Abundance Mass: 345.334481

Mono-Isotopic Molecular Masses:

  • C12N14: 345.078637287
  • C13N14: 357.1188953406
  • C12N15: 349.0667768598
  • C13N15: 361.1070349134

InCHi String: 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

canonical and isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O

PUBCHEM iupac NAME
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

PUBCHEM iupac CAS NAME
2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl dihydrogen phosphate

PUBCHEM iupac SYSTEMATIC NAME
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

PubChem Substance (SID):   111677836   4319   47169921
PubChem Compound (CID):   1131
KEGG: Compound ID   C01081
CAS Registry IDs:   n/a
PDB Chemical Component   TPS
Miscellaneous Databases and IDs:   ChEBI CHEBI:9533   ChemSpider 1099   MMDB 62237.5

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.