dADP
Athanor · official
C10H15N5O9P2 · 411.2 g/mol
IUPAC name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Also called deoxyadenosine diphosphate
Names and identifiers
- IUPAC name
- [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
- Synonyms
- deoxyadenosine diphosphate, Deoxyadenosine diphosphate, 2'-deoxyadenosine-5'-diphosphate
+ 32 more
2'-deoxyadenosine 5'-(trihydrogen diphosphate), APQ916I0QD, CHEBI:16174, [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate, ((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methyl phosphono hydrogen phosphate, RefChem:919610, (((((2R,3S)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)phosphonic acid, 2'-Deoxyadenosine 5'-diphosphate, Adenosine, 2'-deoxy-, 5'-pyrophosphate, ((2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate, 2'-Deoxyadenosine-5'-diphosphate disodium salt, deoxy-ADP, 2'-deoxy-ADP, Adenosine Impurity 47, bmse000253, UNII-APQ916I0QD, SCHEMBL77641, 2'-Deoxyadenosine diphosphate, Deoxyadenosine 5'-diphosphate, SCHEMBL29352481, DTXSID90950621, 2'-Deoxyadenosine 5'-pyrophosphate, 2'-Deoxyadenosine-5'- diphosphate, 2a(2)-Deoxyadenosine 5a(2)-diphosphate, PD165867, Adenosine, 2'-deoxy-, 5'-(trihydrogen pyrophosphate), Adenosine, 2'-deoxy-, 5'-pyrophosphate (6CI,7CI), Q27098417, ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), 2'-DEOXY-, Adenosine 5'-(trihydrogen diphosphate), 2'-deoxy- (9CI), Adenosine, 2'-deoxy-, 5'-(trihydrogen pyrophosphate) (8CI), 9H-purin-6-amine, 9-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-
- Molecular formula
- C10H15N5O9P2
- Empirical formula
- C10H15N5O9P2
- Molecular weight
- 411.2 g/mol
- Exact mass
- 411.03450
- CAS number
- 2793-06-8
- PubChem CID
- 188966
- Canonical SMILES
- C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O
- Isomeric SMILES
- C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O
- InChI
- InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
- InChIKey
- DAEAPNUQQAICNR-RRKCRQDMSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 26
- Rings
- 3
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0.5
- H-bond donors
- 5
- H-bond acceptors
- 10 computed here · PubChem 13
- Rotatable bonds
- 6
- TPSA (Ų)
- 212.4 computed here · PubChem 212
- Formal charge
- 0
- XLogP3
- -3.3 PubChem
- Complexity
- 607 PubChem
- Stereocenters
- 3 defined, 1 undefinedCIP: C11: R · C13: S · C15: R · P18: undefined
- 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
- C29.21%
- H3.68%
- N17.03%
- O35.02%
- P15.07%
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
- -0.72 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.8 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.07 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 411.2
- log P ≤ 5 (Crippen): -0.72
- H-bond donors ≤ 5: 5
- H-bond acceptors ≤ 10: 10
Passes all 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
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: CATO Research Chemicals Inc., BOC Sciences, EvitaChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- MS-MSHuman Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank of North America (MoNA) (Q-Tof Premier, Waters · LC-Q-TOF/MS · ESI) · MassBank of North America (MoNA) (Thermo Q-Exactive Plus · LC-ESI-QFT · negative) · MassBank of North America (MoNA) (Thermo Q-Exactive Plus · LC-ESI-QFT · positive)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [2]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.