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5,6,7,8-Tetrahydromethanopterin(3-)

PubChem CID
135926586
Structure
5,6,7,8-Tetrahydromethanopterin(3-)_small.png
Molecular Formula
Synonyms
  • 5,6,7,8-tetrahydromethanopterin(3-)
  • 5,6,7,8-Tetrahydromethanopterin
  • H4MPT
  • CHEBI:58103
  • 5,6,7,8-tetrahydromethanopterin trianion
Molecular Weight
773.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2019-01-19
  • Modify:
    2025-01-11
Description
5,6,7,8-tetrahydromethanopterin(3-) is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5,6,7,8-Tetrahydromethanopterin(3-).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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-oxidophosphoryl]oxypentanedioate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

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)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

SCBIBGUJSMHIAI-LHIIQLEZSA-K
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

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)

2.2 Molecular Formula

C30H42N6O16P-3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 5,6,7,8-tetrahydromethanopterin
  • H4MPT

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
773.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
773.23949127 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
773.23949127 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
362 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-3
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1390
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

5 Pharmacology and Biochemistry

5.1 Biochemical Reactions

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 MeSH Tree

8.2 ChEBI Ontology

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
  2. Rhea - Annotated Reactions Database
    LICENSE
    Rhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.
    https://www.rhea-db.org/help/license-disclaimer
  3. Wikidata
    5,6,7,8-tetrahydromethanopterin(3-)
    https://www.wikidata.org/wiki/Q27125187
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
    5,6,7,8-tetrahydromethanopterin
    https://www.ncbi.nlm.nih.gov/mesh/67042416
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS