chempirical

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

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+]
InChIKey
BEMWLBCUEASSKZ-MSQVLRTGSA-N
InChI
InChI=1S/C10H15N5O10P2.3Li/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

Weigh it out

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

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

Similar compounds

Trisodium adenosine 5′-diphosphate2092-65-192 % similar Adenosine 5′-monophosphate disodium4578-31-877 % similar Sodium adenosine 5′-diphosphate20398-34-976 % similar Adenosine 5'-diphosphate dipotassium salt114702-55-575 % similar Adenosine-5′-diphosphate disodium salt16178-48-675 % similar Atp disodium987-65-574 % similar Vidarabine phosphate29984-33-668 % similar Adenosine monophosphate61-19-868 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook