ADP (C10H15N5O10P2): structure, properties and hazards

Names and identifiers

IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms: adenosine diphosphate, Adenosine 5'-diphosphate, Adenosine diphosphate
+ 34 more
Adenosine 5'-(trihydrogen diphosphate), adenosine pyrophosphate, 5'-Adp, adenosine 5'-pyrophosphate, 61D2G4IYVH, ADENOSINE, 5'-(TRIHYDROGEN PYROPHOSPHATE), [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate, DTXSID60883210, 5'-Pyrophosphate, Adenosine, ADP, Magnesium, ((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl phosphono hydrogen phosphate, Diphosphate, Adenosine, Pyrophosphate, Adenosine, RefChem:912857, Adenosine 5' Pyrophosphate, DTXCID301022759, (((((2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)phosphonic acid, 200-392-5, adenosine-5'-diphosphate, ADP (nucleotide), Adenosindiphosphorsaeure, 5'-Adenylphosphoric acid, Adenosine 5'-pyrophosphoric acid, Adenosine-5'-diphosphat, Adenosine 5'-diphosphoric acid, Adenosine diphosphoric acid, Ado-5'-P-P, MFCD00066473, BRN 0067722, adenosine 5' diphosphate, adenosine-5-diphosphate, CHEMBL14830, CHEBI:16761, C10H15N5O10P2
Molecular formula: C₁₀H₁₅N₅O₁₀P₂
Empirical formula: C₁₀H₁₅N₅O₁₀P₂
Molecular weight: 427.2 g/mol
Exact mass: 427.02942
CAS number: 58-64-0
PubChem CID: 6022
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)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
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 27
Rings: 3
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 6
H-bond acceptors: 11 computed here · PubChem 14
Rotatable bonds: 6
TPSA (Å²): 232.6 computed here · PubChem 233
Formal charge: 0
XLogP3: -4.6 PubChem
Complexity: 637 PubChem
Stereocenters: 4 defined, 1 undefinedCIP: C11: R · C13: R · P16: undefined · C24: S · C26: R
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C28.12%
H3.54%
N16.39%
O37.45%
P14.50%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -1.75 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 4.13 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 427.2
log P ≤ 5 (Crippen): -1.75
H-bond donors ≤ 5: 6
H-bond acceptors ≤ 10: 11

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

From European Chemicals Agency (ECHA). Source [1].

Harmful or irritant

H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation

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

Safety data sheets on the supplier’s page: MuseChem, BOC Sciences, NewCan Biotech.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.