chempirical

Flavin adenine dinucleotide sodium salt

C27H31N9Na2O15P2CAS 84366-81-4829.52 g/mol

Open in Covalent MOL file
NOHNONNOHHOHOOPO−OOPO−OOONNNH2NNOHHONa+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

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+]
InChIKey
JCGIJLSDQPUSED-WFUPGROFSA-N
InChI
InChI=1S/C27H33N9O15P2.2Na/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36;;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);;/t14-,15+,16+,19-,20+,21+,26+;;/m0../s1

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Type any one amount. The others follow from the molar mass.

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

Similar compounds

Fad146-14-583 % similar 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

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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