Basic information
- CAS
79929-28-5- Standard SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)Oc3ccccc3C(N)=O)c2C)c(N)n1.[Br-]- InChIKey
LCRFBMHNFAYPTM-UHFFFAOYSA-N- Molecular formula
- C19H23BrN5O5PS
- Average molar mass
- 544.4 g/mol
- Monoisotopic mass
- 543.03409
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Carbamoylphenyl thiamine monophosphate
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl (2-carbamoylphenyl) hydrogen phosphate bromide
- English name
- 2-carbamoylphenyl thiamine monophosphate
- Molecular weight
- 0
Names & synonyms
2-Carbamoylphenyl thiamine monophosphate79929-28-5Thiazolium, 5-(2-(((2-(aminocarbonyl)phenoxy)hydroxyphosphinyl)oxy)ethyl)-3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-, bromideTMP-OCPRefChem:86073ortho-carbamoylphenyl thiamine monophosphatethiamine monophosphate o-carbamoylphenyl ester3-((4'-amino-2'-methyl-5'-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium bromide o-carbamoylphenylphosphate ester
Database identifiers
- CAS
79929-28-5- PubChem CID
- 133306
Properties
Computed structural properties
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 661
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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