5,6,7,8-Tetrahydromethanopterin
PubChem CID
135398665
Structure
Molecular Formula
Synonyms
- H4MPT
- 5,6,7,8-Tetrahydromethanopterin
- tetrahydromethanopterin
- CHEBI:17321
- 1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol
Molecular Weight
776.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-01-15
- Modify:2025-01-18
Description
5,6,7,8-tetrahydromethanopterin is a tetrahydromethanopterin. It is a conjugate acid of a 5,6,7,8-tetrahydromethanopterin(3-).
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
SCBIBGUJSMHIAI-LHIIQLEZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H45N6O16P
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 5,6,7,8-tetrahydromethanopterin
- H4MPT
- H4MPT
- 5,6,7,8-Tetrahydromethanopterin
- tetrahydromethanopterin
- CHEBI:17321
- 1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol
- 1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol
- Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-
- 92481-94-2
- 1-(4-((1R)-1-((6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)ethylamino)phenyl)-1-deoxy-5-O-(5-O-((1S)-1,3-dicarboxypropylphosphonato)-alpha-D-ribofuranosyl)-D-ribitol
- 1-(4-((1R)-1-((6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)ethylamino)phenyl)-1-deoxy-5-O-(5-O-((1S)-1,3-dicarboxypropylphosphono)-alpha-D-ribofuranosyl)-D-ribitol
- C01217
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
776.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
776.26296637 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
776.26296637 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
354 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1410
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
11
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)
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.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- ChEBI5,6,7,8-tetrahydromethanopterinhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17321
- 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/citing5,6,7,8-Tetrahydromethanopterinhttp://www.hmdb.ca/metabolites/HMDB0060403
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlCompounds with biological roleshttp://www.genome.jp/kegg-bin/get_htext?br08001.keg
- Metabolomics Workbench5,6,7,8-tetrahydromethanopterinhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50862Tetrahydromethanopterinhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=110307
- Wikidata5,6,7,8-tetrahydromethanopterinhttps://www.wikidata.org/wiki/Q704048
- WikipediaTetrahydromethanopterinhttps://en.wikipedia.org/wiki/Tetrahydromethanopterin
- 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.html5,6,7,8-tetrahydromethanopterinhttps://www.ncbi.nlm.nih.gov/mesh/67042416
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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