thiamine monophosphate

• thiamine monophosphate
• bmse000699 - data

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