dATP (C10H16N5O12P3): structure, properties and hazards

Names and identifiers

IUPAC name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms: deoxyadenosine triphosphate, dNTP, PCR
+ 37 more
2'-deoxyadenosine 5'-triphosphate, Deoxyadenosine triphosphate, deoxy-ATP, 2'-deoxyadenosine triphosphate, Deoxyadenosine 5'-triphosphate, 2'-Datp, 2'-Deoxy-ATP, K8KCC8SH6N, [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate, CHEBI:16284, deoxyadenosine-triphosphate, DTXSID10895848, ({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid, dATP cpd, (((((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)phosphonic acid, (((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) phosphono hydrogen phosphate, ((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate, [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate, RefChem:439629, DTXCID101325347, ((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl)methyl phosphonato)oxy)(phosphonatooxy)phosphinate, 217-662-3, 2'-deoxyadenosine-5'-triphosphate, 2'-Deoxy-5'-ATP, (((2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl)triphosphoric acid, 2'-Deoxyadenosine 5'-(tetrahydrogen triphosphate), Adenosine 5'-(tetrahydrogen triphosphate), 2'-deoxy-, CHEMBL335538, ADENOSINE, 2'-DEOXY-, 5'-(TETRAHYDROGEN TRIPHOSPHATE), Adenosine, 5'-(tetrahydrogen triphosphate), 2'-deoxy-, MFCD00167019, [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate, EINECS 217-662-3, UNII-K8KCC8SH6N, BRN 0071964, 2'-Deoxyformycin-5'-triphosphate, ATP,2'-deoxy
Molecular formula: C₁₀H₁₆N₅O₁₂P₃
Empirical formula: C₁₀H₁₆N₅O₁₂P₃
Molecular weight: 491.18 g/mol
Exact mass: 491.00083
CAS number: 1927-31-7
PubChem CID: 15993
Canonical SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=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)OP(=O)(O)O)O
InChI: InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
Molfile

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

Calculated

Heavy atoms: 30
Rings: 3
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 6
H-bond acceptors: 12 computed here · PubChem 16
Rotatable bonds: 8
TPSA (Å²): 258.9 computed here · PubChem 259
Formal charge: 0
XLogP3: -4.4 PubChem
Complexity: 769 PubChem
Stereocenters: 3 defined, 2 undefinedCIP: C11: R · C13: S · C15: R · P18: undefined · P22: 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

C24.45%
H3.28%
N14.26%
O39.09%
P18.92%

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: -0.6 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.2 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 4.36 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 491.18
log P ≤ 5 (Crippen): -0.6
H-bond donors ≤ 5: 6
H-bond acceptors ≤ 10: 12

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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Molport, CATO Research Chemicals Inc., 1st Scientific.

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 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%.

Isomers in the library

ddGTP