3-Methyltoxoflavin
Basic information
- CAS
32502-62-8- Standard SMILES
Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1- InChIKey
CPXHNWKHOFNPDO-UHFFFAOYSA-N- Molecular formula
- C8H9N5O2
- Average molar mass
- 207.19 g/mol
- Monoisotopic mass
- 207.07562455
Overview
1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is a pyrimidotriazine.
Names & identifiers
- Preferred name
- 3-Methyltoxoflavin
- IUPAC
- 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
- English name
- 3-methyl toxoflavin
- Molecular formula
- C8H9N5O2
- Molecular weight
- 207.19
Names & synonyms
3-Methyltoxoflavin32502-62-83-methyl toxoflavin1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dioneGNF-Pf-2272methyltoxoflavinMLS0005284981,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dioneSMR000121073cid_460747KE4E342X6S
Show more names
3-Methyltoxoflavin, 10 mM in DMSOtrimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dionePyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,3,6-trimethyl-Inhibitor,3 Methyltoxoflavin,3-Methyltoxoflavin,3Methyltoxoflavin,inhibit
KUC104460NCS-00342611,3,6-Trimethyl-pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dioneSR-01000322764-3Q271671811,3,6-Trimethylpyrimido(5,4-E)(1,2,4)triazine-5,7-dionePyrimido(5,4-E)-1,2,4-triazine-5,7(1H,6H)-dione, 1,3,6-trimethyl-Pyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione, 1,3,6-trimethyl-
Database identifiers
- CAS
32502-62-8- PubChem CID
- 460747
- DTXSID
DTXSID801332002- ChEMBL
CHEMBL601757- ChEBI
CHEBI:95315- UNII
- KE4E342X6S
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
Solubility16 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 285 · 285.0±23.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 150 mg/mL · DMSO : 150 mg/mL (723.97 mM)
- form
- Solid
- pka
- -1.8 · -1.80±0.20(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 4 E342X6S · KE4E342X6S
Chemistry & industry
Additional notes
DefinitionChEBI: 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is a pyrimidotriazine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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