Pteridine
Athanor · official
C6H4N4 · 132.12 g/mol
Also called pyrazino[2,3-d]pyrimidine, folate scaffold
Names and identifiers
- IUPAC name
- pteridine
- Synonyms
- pyrazino[2,3-d]pyrimidine, folate scaffold, Azinepurine
+ 37 more
1,3,5,8-Tetraazanaphthalene, Pyrimido(4,5-b)pyrazine, Pyrazino(2,3-d)pyrimidine, Pyrazino[2,3-d]pyrimidine, 6EZF26XQ81, Pyrimido[4,5-b]pyrazine, NSC-268562, CHEBI:27601, DTXSID60238347, Pyrazinopyrimidine, RefChem:389244, DTXCID80160838, Pteridines, Pteridine (6CI,7CI,8CI,9CI), UNII-6EZF26XQ81, Pteridene, pteridine-ring, NSC 268562, PTERIDINE [MI], 1,5,8-Tetraazanaphthalene, SCHEMBL7626, SCHEMBL80933, SCHEMBL81726, SCHEMBL81729, SCHEMBL82061, SCHEMBL1395923, SCHEMBL5336910, SCHEMBL6290799, SCHEMBL29355369, NSC268562, AKOS006305842, CS-0362609, NS00120786, C07581, G91909, F753768, Q414021
- Molecular formula
- C6H4N4
- Empirical formula
- C3H2N2
- Molecular weight
- 132.12 g/mol
- Exact mass
- 132.04360
- CAS number
- 91-18-9
- PubChem CID
- 1043
- Canonical SMILES
- C1=CN=C2C(=N1)C=NC=N2
- Isomeric SMILES
- C1=CN=C2C(=N1)C=NC=N2
- InChI
- InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H
- InChIKey
- CPNGPNLZQNNVQM-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
- 0
- H-bond acceptors
- 4
- Rotatable bonds
- 0
- TPSA (Ų)
- 51.6
- Formal charge
- 0
- XLogP3
- -0.6 PubChem
- Complexity
- 116 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C54.54%
- H3.05%
- N42.40%
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
- 0.42 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.66 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.57 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 132.13
- log P ≤ 5 (Crippen): 0.42
- H-bond donors ≤ 5: 0
- 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
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: eNovation Chemicals, Matrix Scientific, Alfa Chemistry.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · SpectraBase
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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · 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.