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Deoxy-methyl-arginine

PubChem CID
5287607
Structure
Deoxy-methyl-arginine_small.png
Deoxy-methyl-arginine_3D_Structure.png
Molecular Formula
Synonyms
  • DEOXY-METHYL-ARGININE
  • SCHEMBL8214683
  • SCHEMBL24979100
  • 1-[(4S)-4-AMINO-5-OXOHEXYL]GUANIDINE
  • Q27457912
Molecular Weight
172.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-11-29
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Deoxy-methyl-arginine.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Arg-Me
Sequence
R

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[(4S)-4-amino-5-oxohexyl]guanidine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/t6-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

GCCQNSQKSSOQIR-LURJTMIESA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(=O)[C@H](CCCN=C(N)N)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C7H16N4O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
172.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
172.13241115 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
172.13241115 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
108Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
174
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
1
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)

6 Literature

6.1 Consolidated References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

7.5 Chemical-Gene Co-Occurrences in Patents

8 Interactions and Pathways

8.1 Protein Bound 3D Structures

8.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Conformer

9 Information Sources

  1. Protein Data Bank in Europe (PDBe)
  2. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data 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
  3. Wikidata
  4. PubChem
  5. PATENTSCOPE (WIPO)
CONTENTS