Basic information
- CAS
35728-83-7- Standard SMILES
Cc1ncc(CN2CSC(CCOP(=O)(O)OP(=O)(O)O)C2C)c(N)n1- InChIKey
QMLRZDVHAMEWFV-UHFFFAOYSA-N- Molecular formula
- C12H22N4O7P2S
- Average molar mass
- 428.34 g/mol
- Monoisotopic mass
- 428.06844422
Overview
structure given in first source
Names & identifiers
- Preferred name
- Tetrahydrothiamine pyrophosphate
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
- English name
- tetrahydrothiamine pyrophosphate
- Molecular formula
- C12H22N4O7P2S
- Molecular weight
- 428.34
Names & synonyms
Tetrahydro-tppTetrahydrothiamine pyrophosphate35728-83-7Tetrahydrothiamin pyrophosphateRefChem:188714Tetrahydrothiamine diphosphate2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphateDTXSID309571392-{3-[(6-Imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl}ethyl trihydrogen diphosphateDiphosphoric acid, mono(2-(3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-thiazolidinyl)ethyl) esterDiphosphoric acid, mono[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazolidinyl]ethyl] ester (9CI)
Database identifiers
- CAS
35728-83-7- PubChem CID
- 37258
- DTXSID
DTXSID30957139- Nikkaji
- J812.418C
Properties
Computed structural properties
- XLogP
- -3.7
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 568
Physicochemical properties
- Boiling point
- 658.8 · 658.8±65.0 °C(Predicted)
- Density
- 1.565 · 1.565±0.06 g/cm3(Predicted)
- pka
- 1.06 · 1.06±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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