chempirical

Trisodium adenosine 5′-diphosphate

C10H12N5Na3O10P2CAS 2092-65-1493.15 g/mol

Open in Covalent MOL file
H2NNNNNOOPO−OOPO−O−OOHHONa+Na+Na+
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C10H12N5Na3O10P2
Molar mass
493.15 g/mol
Exact mass
492.9752 Da
logP
-2.89Crippen 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
2092-65-1
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIKey
VJZLETZZUNQROW-MSQVLRTGSA-N
InChI
InChI=1S/C10H15N5O10P2.3Na/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

9 names
  • Adenosine 5′-(trihydrogen pyrophosphate), sodium salt (1:3)
  • Adenosine 5′-(trihydrogen pyrophosphate), trisodium salt
  • Adenosine 5′-(trihydrogen diphosphate), trisodium salt
  • Adenosine pyrophosphate, trisodium salt
  • Trisodium ADP
  • ADP trisodium salt
  • Adenosine 5′-diphosphate trisodium salt
  • Adenosine diphosphate trisodium salt
  • NSC 124141

Work with Trisodium 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

Adenosine 5′-(trihydrogen diphosphate), trilithium salt31008-64-792 % similar Adenosine 5′-monophosphate disodium4578-31-885 % similar Sodium adenosine 5′-diphosphate20398-34-983 % similar Adenosine-5′-diphosphate disodium salt16178-48-682 % similar Atp disodium987-65-580 % similar Amp sodium salt13474-03-874 % similar Adenosine cyclic 3′,5′-phosphate sodium salt37839-81-974 % similar Adenosine 5'-diphosphate dipotassium salt114702-55-574 % similar

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

Elsewhere

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