N3-Methanethiosulfonylmethyl Lumiflavin
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Basic information
- CAS
1391054-12-8- Standard SMILES
Cc1cc2nc3c(=O)n(CSS(C)(=O)=O)c(=O)nc-3n(C)c2cc1C- InChIKey
NAWJRCAJQCDQBB-UHFFFAOYSA-N- Molecular formula
- C15H16N4O4S2
- Average molar mass
- 380.4 g/mol
- Monoisotopic mass
- 380.06129735
Names & identifiers
- Preferred name
- N3-Methanethiosulfonylmethyl Lumiflavin
- IUPAC
- 7,8,10-trimethyl-3-(methylsulfonylsulfanylmethyl)benzo[g]pteridine-2,4-dione
- English name
- N3-MethanethiosulfonylMethyl LuMiflavine
- Molecular formula
- C15H16N4O4S2
- Molecular weight
- 380.44
Names & synonyms
N3-Methanethiosulfonylmethyl LumiflavinN3-Methanethiosulfonylmethyl Lumiflavine1391054-12-87,8,10-trimethyl-3-(methylsulfonylsulfanylmethyl)benzo[g]pteridine-2,4-dioneN3-Methanethiosulfonylmethyl Lumiflavin DISCONTINUED. See E818090s-((7,8,10-Trimethyl-2,4-dioxo-4,10-dihydrobenzo[g]pteridin-3(2h)-yl)methyl) methanesulfonothioateMethanesulfonothioic acid, (4,10-dihydro-7,8,10-trimethyl-2,4-dioxobenzo[g]pteridin-3(2H)-yl)methyl ester
Database identifiers
- CAS
1391054-12-8- PubChem CID
- 71750043
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 771
Physicochemical properties
- Boiling point
- 623.5 · 623.5±65.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- form
- Solid
- pka
- -2.15 · -2.15±0.20(Predicted)
Chemistry & industry
Applications
UsesN3-Methanethiosulfonylmethyl derivative of the Lumiflaviin (L473900), a toxic photolysis product of vitamin B2.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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