4,6-Dihydroxy-5-formylpyrimidine
PubChem CID
334176
Structure
Molecular Formula
Synonyms
- 4,6-Dihydroxy-5-formylpyrimidine
- 14256-99-6
- 4,6-dihydroxypyrimidine-5-carbaldehyde
- 4-hydroxy-6-oxo-1H-pyrimidine-5-carbaldehyde
- 70450-61-2
Molecular Weight
140.10 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-04
Chemical Structure Depiction
4-hydroxy-6-oxo-1H-pyrimidine-5-carbaldehyde
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C5H4N2O3/c8-1-3-4(9)6-2-7-5(3)10/h1-2H,(H2,6,7,9,10)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LJMXTWXGOCCHQO-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=NC(=C(C(=O)N1)C=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C5H4N2O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
14256-99-6
- 4,6-Dihydroxy-5-formylpyrimidine
- 14256-99-6
- 4,6-dihydroxypyrimidine-5-carbaldehyde
- 4-hydroxy-6-oxo-1H-pyrimidine-5-carbaldehyde
- 70450-61-2
- MFCD06253722
- NSC-338562
- 5-(Hydroxymethylene)pyrimidine-4,6(1H,5H)-dione
- NSC338562
- 5368BE5QAG
- 6-hydroxy-4-oxo-1,4-dihydropyrimidine-5-carbaldehyde
- SCHEMBL5011033
- DTXSID20931524
- AKOS002662941
- AKOS006222566
- AC-5037
- DS-0270
- SB56603
- 4,6-di-hydroxypyrimidine-5-carbaldehyde
- SY021303
- DB-272261
- CS-0446099
- F73297
- 4,6-DIHYDROXYPYRIMIDINE-5-CARBOXALDEHYDE
- 4-HYDROXY-6-OXO-3H-PYRIMIDINE-5-CARBALDEHYDE
- 5-Pyrimidinecarboxaldehyde,4-dihydro-6-hydroxy-4-oxo-
- Q63409443
- 6-Oxo-4-hydroxy-3,6-dihydropyrimidine-5-carboxaldehyde
- 4,6(1H,5H)-PYRIMIDINEDIONE, 5-(HYDROXYMETHYLENE)-
- 5-Pyrimidinecarboxaldehyde, 1,4-dihydro-6-hydroxy-4-oxo-
- 5-Pyrimidinecarboxaldehyde, 1,6-dihydro-4-hydroxy-6-oxo-
- 1,6-DIHYDRO-4-HYDROXY-6-OXO-5-PYRIMIDINECARBOXALDEHYDE
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
140.10 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
140.02219199 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
140.02219199 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
241
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
MS-902
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
112 99.99
42 10.80
140 10.20
43 9.80
84 8.20
License
CC BY-NC-SA
Accession ID
Authors
SASAKI S, TOYOHASHI UNIV. OF TECH.
Instrument
MS-902
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
112 999
42 108
140 102
43 98
84 82
License
CC BY-NC-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LJMXTWXGOCCHQO-UHFFFAOYSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox4,6-Dihydroxypyrimidine-5-carbaldehydehttps://comptox.epa.gov/dashboard/DTXSID20931524CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking4,6-DIHYDROXY-5-FORMYLPYRIMIDINEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/5368BE5QAG
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe5-FORMYL-4,6-DIHYDROXYPYRIMIDINEhttps://massbank.eu/MassBank/Result.jsp?inchikey=LJMXTWXGOCCHQO-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- SpectraBase5-Formyl-4,6-dihydroxypyrimidinehttps://spectrabase.com/spectrum/LP4ibdldoE
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata4,6-Dihydroxy-5-formylpyrimidinehttps://www.wikidata.org/wiki/Q63409443
- PubChem
- PATENTSCOPE (WIPO)SID 390059505https://pubchem.ncbi.nlm.nih.gov/substance/390059505
CONTENTS