chempirical

Adenosine diphosphate

C10H15N5O10P2CAS 58-64-0427.20 g/mol

Open in Covalent MOL file
H2NNNNNOOPOHOOPOOHOHOHHO
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C10H15N5O10P2
Molar mass
427.20 g/mol
Exact mass
427.0294 Da
logP
-1.75Crippen 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

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
58-64-0
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
InChI
InChI=1S/C10H15N5O10P2/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

13 names · show all
  • Adenosine 5′-(trihydrogen diphosphate)
  • Adenosine 5′-(trihydrogen pyrophosphate)
  • Adenosine 5′-pyrophosphate
  • Adenosine 5′-pyrophosphoric acid
  • ADP
  • Adenosine 5′-diphosphate
  • 5′-ADP
  • Adenosine pyrophosphate
  • Adenosine 5′-diphosphoric acid
  • Adenosine, 5′-(trihydrogen diphosphate)
  • ADP (nucleotide)
  • α-ADP
  • 5'-Adp

Work with Adenosine 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

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-5′-diphosphate disodium salt16178-48-6Salt Trisodium adenosine 5′-diphosphate2092-65-1Salt Sodium adenosine 5′-diphosphate20398-34-9Salt Adenosine 5′-(trihydrogen diphosphate), trilithium salt31008-64-7Salt Adenosine 5'-diphosphate dipotassium salt114702-55-5Salt

Similar compounds

5′-ATP56-65-596 % similar Vidarabine phosphate29984-33-682 % similar Adenosine monophosphate61-19-882 % similar Adenosine 5'-monophosphate monohydrate18422-05-478 % similar ATP disodium987-65-573 % similar Cyclic adenosine monophosphate60-92-473 % similar Deoxyadenosine triphosphate1927-31-769 % similar Adenosine 5'-monophosphate sodium salt13474-03-867 % similar

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

Elsewhere

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