5-Azauracil
PubChem CID
6275
Structure
Molecular Formula
Synonyms
- 1,3,5-Triazine-2,4(1H,3H)-dione
- 5-AZAURACIL
- 71-33-0
- Allantoxaidin
- Oxaidin
Molecular Weight
113.08 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-11
See also: 6-Azauracil (annotation moved to).
Chemical Structure Depiction
1H-1,3,5-triazine-2,4-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GEWRKGDRYZIFNP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=NC(=O)NC(=O)N1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C3H3N3O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
5-azauracil
- 1,3,5-Triazine-2,4(1H,3H)-dione
- 5-AZAURACIL
- 71-33-0
- Allantoxaidin
- Oxaidin
- Allantoxaidine
- 1H-1,3,5-triazine-2,4-dione
- s-Triazine-2,4(1H,3H)-dione
- FSO760LQ2L
- NSC56901
- NSC-56901
- 5-Aza-2,4-dihydroxypyrimidine
- 1~{H}-1,3,5-triazine-2,4-dione
- CCRIS 3442
- EINECS 200-750-0
- NSC 56901
- WHC
- dihydroxy-s-triazine
- MFCD00023157
- AZAURACIL, 5-
- s-Triazine-2,3H)-dione
- UNII-FSO760LQ2L
- SCHEMBL127925
- S-TRIAZINE-2,4-DIOL
- 1,3,5-triazine-2,4-diol
- GEWRKGDRYZIFNP-UHFFFAOYSA-
- DTXSID00221218
- s-Triazine-2,4-(1H,3H)-dione
- BBL100011
- MFCD07367658
- STL510951
- 1,5-Triazine-2,4(1H,3H)-dione
- AKOS000281203
- AKOS015854531
- DS-5277
- SB73691
- 1,3,5-Triazine-2,4(1H,3H)-dione #
- CS-0187910
- NS00041164
- F12722
- Q27278173
- InChI=1/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
113.08 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
113.022526347 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
113.022526347 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
70.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
162
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)
1D NMR Spectra
NIST Number
235752
Library
Main library
Total Peaks
62
m/z Top Peak
113
m/z 2nd Highest
70
m/z 3rd Highest
28
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
6-Azauracil (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GEWRKGDRYZIFNP-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1,3,5-Triazine-2,4(1H,3H)-dionehttps://commonchemistry.cas.org/detail?cas_rn=71-33-0
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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 DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice1,3,5-triazine-2,4(1H,3H)-dionehttps://echa.europa.eu/substance-information/-/substanceinfo/100.000.682
- 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#linking
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing1,3,5-Triazine-2,4(1H,3H)-dionehttp://www.hmdb.ca/metabolites/HMDB0244186
- IUPAC Digitized pKa Dataset1,3,5-Triazine-2,4(1H,3H)-dionehttps://github.com/IUPAC/Dissociation-Constants
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1,3,5-Triazine-2,4(1H,3H)-dionehttp://www.nist.gov/srd/nist1a.cfm
- NMRShiftDB
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- SpectraBases-triazine-2,4(1H,3H)-dionehttps://spectrabase.com/spectrum/GYoyeLxZrXZs-TRIAZINE-2,4(1H,3H)-DIONEhttps://spectrabase.com/spectrum/IA9gFjlpPgGs-triazine-2,4(1H,3H)-dionehttps://spectrabase.com/spectrum/FJHWXujO6ZAs-triazine-2,4(1H,3H)-dionehttps://spectrabase.com/spectrum/FYNekNkaBQO
- Springer Nature
- 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/
- Wikidata5-azauracilhttps://www.wikidata.org/wiki/Q27278173
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html5-azauracilhttps://www.ncbi.nlm.nih.gov/mesh/67039856
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403434105https://pubchem.ncbi.nlm.nih.gov/substance/403434105
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