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Adenine

Athanor · official

C5H5N5 · 135.13 g/mol

IUPAC name: 7H-purin-6-amine

Also called 6-aminopurine, vitamin B4, A, purine base

Nucleic acid partsRingsRNADNA
Open in Athanor
The structure of Adenine
Drawn from its SMILES with RDKit
Acute toxicityDangerToxic if swallowed

Names and identifiers

IUPAC name
7H-purin-6-amine
Synonyms
6-aminopurine, vitamin B4, A
+ 39 more

purine base, 6-Aminopurine, 1H-Purin-6-amine, 7H-Purin-6-amine, Adeninimine, Adenin, Leuco-4, 6-Amino-1H-purine, 6-Amino-7H-purine, 6-Amino-9H-purine, 6-Amino-3H-purine, 1,6-Dihydro-6-iminopurine, 3,6-Dihydro-6-iminopurine, DTXSID6022557, NSC-14666, CHEBI:16708, JAC85A2161, DTXCID502557, NSC14666, Vitamin B 4, 4, Vitamin B, B 4, Vitamin, Adenine 1546, RefChem:5517, 200-796-1, 9H-Purin-6-amine, Vitamin B4, Purine, 6-amino-, USAF CB-18, Pedatisectine B, 1H-Purine, 6-amino, Adenine [JAN], 3H-Purin-6(7H)-imine, ADE, 1H-Purine-6-amine, 9H-Purine, 1,6-dihydro-6-imino-, MFCD00041790, NSC 14666, CCRIS 2556

Molecular formula
C5H5N5
Empirical formula
CHN
Molecular weight
135.13 g/mol
Exact mass
135.05450
CAS number
73-24-5
PubChem CID
190
Canonical SMILES
C1=NC2=NC=NC(=C2N1)N
Isomeric SMILES
C1=NC2=NC=NC(=C2N1)N
InChI
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey
GFFGJBXGBJISGV-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
10
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
0
TPSA (Ų)
80.5
Formal charge
0
XLogP3
-0.1 PubChem
Complexity
127 PubChem
Stereocenters
None
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

  • C44.44%
  • H3.73%
  • N51.83%

Isotope pattern

100%135.0547.3%136.056137.058

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
-0.06 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.3 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.75 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 135.13
  • log P ≤ 5 (Crippen): -0.06
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 4

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

Danger

Most widely reported: 349 company reports to ECHA. Source [1].

  • Acute toxicity
  • H301Toxic if swallowed (96.8% of reports)

Precautionary statements: P264, P270, P301+P316, P321, P330, P405, P501

Safety data sheets on the supplier’s page: Smolecule, VladaChem, Thermo Fisher 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. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.