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Showing NP-Card for Arginine hydrochloride (NP0338633)

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Record Information
Version2.0
Created at2024-09-11 16:32:15 UTC
Updated at2024-09-11 16:32:15 UTC
NP-MRD IDNP0338633
Secondary Accession NumbersNone
Natural Product Identification
Common NameArginine hydrochloride
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338633 (Arginine hydrochloride)


  Mrv0541 02241221482D          

 13 11  0  0  1  0            999 V2000
    7.2849    1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3975    2.9494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
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3D MOL for NP0338633 (Arginine hydrochloride)

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3D SDF for NP0338633 (Arginine hydrochloride)

  Mrv0541 02241221482D          

 13 11  0  0  1  0            999 V2000
    7.2849    1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3975    2.9494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1

> <INCHI_KEY>
KWTQSFXGGICVPE-WCCKRBBISA-N

> <FORMULA>
C6H15ClN4O2

> <MOLECULAR_WEIGHT>
210.662

> <EXACT_MASS>
210.088353451

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.9468625742723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-carbamimidamidopentanoic acid hydrochloride

> <JCHEM_LOGP>
-3.1559373774200568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.22

> <JCHEM_REFRACTIVITY>
53.923100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338633 (Arginine hydrochloride)
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PDB for NP0338633 (Arginine hydrochloride)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      13.598   2.204   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.598   3.744   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   3.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.514   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.264   3.744   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.930   4.514   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.596   3.744   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.930   6.054   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.932   4.514   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   3.744   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   6.054   0.000  0.00  0.00           O+0
HETATM   13 Cl   UNK     0      17.542   5.506   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   22    0
END

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3D PDB for NP0338633 (Arginine hydrochloride)
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SMILES for NP0338633 (Arginine hydrochloride)
Cl.N[C@@H](CCCNC(N)=N)C(O)=O
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INCHI for NP0338633 (Arginine hydrochloride)
InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1
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Synonyms
ValueSource
L-Arginine hydrochlorideKegg
R-GeneKegg
Arginine hydrochlorideKEGG
R-Gene 10KEGG
Arginine, L isomerMeSH
DL Arginine acetate, monohydrateMeSH
ArginineMeSH
Arginine, L-isomerMeSH
DL-Arginine acetate, monohydrateMeSH
Hydrochloride, arginineMeSH
Monohydrate DL-arginine acetateMeSH
L-ArginineMeSH
L ArginineMeSH
L-Isomer arginineMeSH
Chemical FormulaC6H15ClN4O2
Average Mass210.6620 Da
Monoisotopic Mass210.08835 Da
IUPAC Name(2S)-2-amino-5-carbamimidamidopentanoic acid hydrochloride
Traditional NameL-arginine hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.N[C@@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1
InChI KeyKWTQSFXGGICVPE-WCCKRBBISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Fatty acid
    • 

  • Guanidine
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboximidamide
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Amine
    • 

  • Hydrochloride
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ChemAxon
pKa (Strongest Acidic)2.41ChemAxon
pKa (Strongest Basic)12.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area125.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.92 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT000869  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011914  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkArginine  
METLIN IDNot Available
PubChem Compound66250  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available