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Deoxyadenosine

Athanor · official

C10H13N5O3 · 251.24 g/mol

IUPAC name: (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

Also called dA, 2'-deoxyadenosine

Nucleic acid partsDNA
Open in Athanor
The structure of Deoxyadenosine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Synonyms
dA, 2'-deoxyadenosine, (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
+ 21 more

Adenine deoxyribonucleoside, RefChem:1076173, 2'-Deoxy-a-adenosine, (2R,3S,5S)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol, 2'-Deoxy-alpha-adenosine, 9-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-9H-purin-6-amine, 2'-Deoxy-a-D-adenosine, 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL, (2R,3S,5S)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol, |A-Deoxyadenosine, alpha-2'-Deoxyadenosine, 2a(2)-Deoxy-alpha-adenosine, SCHEMBL5182039, DTXSID901028000, 6-Amino-9-(2-deoxy-alpha-D-erythro-pentofuranosyl)-9H-purine, CCG-36196, ND08541, 9-(2-Deoxy-?-D-erythro-pentofuranosyl)-9H-purin-6-amine, 9-(2-Deoxy-|A-D-erythro-pentofuranosyl)-9H-purin-6-amine, 9H-Purin-6-amine, 9-(2-deoxy-alpha-D-erythro-pentofuranosyl)-, (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

Molecular formula
C10H13N5O3
Empirical formula
C10H13N5O3
Molecular weight
251.24 g/mol
Exact mass
251.10184
CAS number
958-09-8
PubChem CID
12800099
Canonical SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
Isomeric SMILES
C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1
InChIKey
OLXZPDWKRNYJJZ-XVMARJQXSA-N
Molfile

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

Calculated

Heavy atoms
18
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
2
TPSA (Ų)
119.3 computed here · PubChem 119
Formal charge
0
XLogP3
-0.5 PubChem
Complexity
307 PubChem
Stereocenters
3 definedCIP: C3: R · C5: R · C17: S
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

  • C47.81%
  • H5.22%
  • N27.88%
  • O19.10%

Isotope pattern

100%251.10213%252.1041.4%253.107254.109

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
-0.95 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.04 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.48 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 251.25
  • log P ≤ 5 (Crippen): -0.95
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 7

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: Molport, CymitQuimica, LGC Standards.

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. [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.