Basic information
- CAS
52301-43-6- Standard SMILES
Cc1cc2n(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=O)c1C- InChIKey
UEPZLIXOILSTAA-YBWNCORNSA-N- Molecular formula
- C27H33N9O16P2
- Average molar mass
- 801.5 g/mol
- Monoisotopic mass
- 801.15204999
Names & identifiers
- Preferred name
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R)-5-(7,8-dimethyl-2,4,6-trioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R)-5-(7,8-dimethyl-2,4,6-trioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
- English name
- 6-hydroxy-FAD
- Molecular formula
- C27H33N9O16P2
- Molecular weight
- 801.55
Names & synonyms
52301-43-6[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R)-5-(7,8-dimethyl-2,4,6-trioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphateRiboflavin 5'-(trihydrogen diphosphate), 6-hydroxy-, 5'-5' ester with adenosine6-hydroxy-FADRiboflavin 5'-(trihydrogen diphosphate), 6-hydroxy-, P'→5' ester with adenosine
Database identifiers
- CAS
52301-43-6- PubChem CID
- 189136
Properties
Computed structural properties
- XLogP
- -6.4
- Topological polar surface area
- 373 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 13
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,790
Physicochemical properties
- Density
- 2.14 · 2.14±0.1 g/cm3(Predicted)
- pka
- 1.13 · 1.13±0.50(Predicted)
Chemistry & industry
Suppliers1 total
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
Additional notes
DefinitionChEBI: Flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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