Flavin adenine dinucleotide sodium salt

C27H31N9Na2O15P2CAS 84366-81-4829.52 g/mol

Open in Covalent MOL file
NOHNONNOHOHHOOPO−OOPO−OOONNH2NNNOHOHNa+Na+
AlcoholEtherPhenolPhosphatePrimary amine

Properties

Molecular formula
C27H31N9Na2O15P2
Molar mass
829.52 g/mol
Exact mass
829.1210 Da
logP
-2.77Crippen estimate
Polar surface area
363.2 Ų
H-bond donors / acceptors
9 / 20
Rotatable bonds
13
Stereocentres
S, S, R, R, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
84366-81-4
SMILES
Cc1cc2nc-3c(O)nc(=O)nc3n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc45)[C@H](O)[C@@H]3O)c2cc1C.[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • Riboflavin 5′-(trihydrogen diphosphate), P′→5′-ester with adenosine, sodium salt (1:2)
  • Riboflavin 5′-(trihydrogen diphosphate), P′→5′-ester with adenosine, disodium salt
  • Benzo[g]pteridine, riboflavin 5′-(trihydrogen diphosphate) deriv.
  • FAD sodium salt

Work with Flavin adenine dinucleotide sodium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

FAD146-14-5Free acid

Similar compounds

Riboflavin sodium phosphate130-40-560 % similar Trisodium adenosine 5′-diphosphate2092-65-157 % similar ATP disodium987-65-557 % similar Sodium adenosine 5′-diphosphate20398-34-956 % similar Adenosine-5′-diphosphate disodium salt16178-48-654 % similar Adenosine 5′-(trihydrogen diphosphate), trilithium salt31008-64-753 % similar Adenosine 5′-monophosphate disodium4578-31-850 % similar Adenosine 5'-diphosphate dipotassium salt114702-55-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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