chempirical

Sodium adenosine 5′-diphosphate

C10H14N5NaO10P2CAS 20398-34-9449.18 g/mol

Open in Covalent MOL file
H2NNNNNOOPO−OOPOOHOHOHHONa+
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C10H14N5NaO10P2
Molar mass
449.18 g/mol
Exact mass
449.0114 Da
logP
-2.13Crippen estimate
Polar surface area
232.6 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
6
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
20398-34-9
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP([O-])(=O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Na+]
InChIKey
CWQZLWSOTXCGNT-MCDZGGTQSA-N
InChI
InChI=1S/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/t4-,6-,7-,10-;/m1./s1

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Names and synonyms

6 names
  • Adenosine 5′-(trihydrogen diphosphate), sodium salt (1:?)
  • Adenosine 5′-(trihydrogen pyrophosphate), sodium salt
  • Adenosine 5′-(trihydrogen diphosphate), sodium salt
  • Sodium adenosine diphosphate
  • ADP sodium salt
  • Adenosine 5′-diphosphate sodium salt

Work with Sodium adenosine 5′-diphosphate

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

Atp disodium987-65-597 % similar Adenosine-5′-diphosphate disodium salt16178-48-683 % similar Trisodium adenosine 5′-diphosphate2092-65-183 % similar Vidarabine phosphate29984-33-677 % similar Adenosine monophosphate61-19-877 % similar Adenosine 5′-(trihydrogen diphosphate), trilithium salt31008-64-776 % similar Amp sodium salt13474-03-875 % similar Adenosine diphosphate58-64-075 % similar

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

Elsewhere

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