Adenosine 5′-(trihydrogen diphosphate), trilithium salt

C10H12Li3N5O10P2CAS 31008-64-7445.00 g/mol

Open in Covalent MOL file
H2NNNNNOOPO−OOPO−O−OOHHOLi+Li+Li+
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C10H12Li3N5O10P2
Molar mass
445.00 g/mol
Exact mass
445.0540 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

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
31008-64-7
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O.[Li+].[Li+].[Li+]
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

1 names
  • Adenosine 5′-(trihydrogen pyrophosphate), trilithium salt

Work with Adenosine 5′-(trihydrogen diphosphate), trilithium 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.

Adenosine diphosphate58-64-0Free acid Adenosine-5′-diphosphate disodium salt16178-48-6Salt Trisodium adenosine 5′-diphosphate2092-65-1Salt Sodium adenosine 5′-diphosphate20398-34-9Salt Adenosine 5'-diphosphate dipotassium salt114702-55-5Salt

Similar compounds

Adenosine 5′-monophosphate disodium4578-31-877 % similar ATP disodium987-65-574 % similar Vidarabine phosphate29984-33-668 % similar Adenosine monophosphate61-19-868 % similar Adenosine 5'-monophosphate sodium salt13474-03-867 % similar 3′,5′-cAMP sodium salt37839-81-967 % similar Adenosine 5'-monophosphate monohydrate18422-05-465 % similar 5′-ATP56-65-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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