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Showing NP-Card for Methyl 3-aminopyrazine-2-carboxylate (NP0333413)

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Record Information
Version2.0
Created at2024-06-17 21:45:11 UTC
Updated at2024-09-03 04:22:22 UTC
NP-MRD IDNP0333413
Natural Product DOIhttps://doi.org/10.57994/2834
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 3-aminopyrazine-2-carboxylate
DescriptionMethyl 3-aminopyrazine-2-carboxylate, also known as 3-aminopyrazine-2-carboxylate methyl ester, belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups. Based on a literature review very few articles have been published on methyl 3-aminopyrazine-2-carboxylate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)


  Mrv2104 03022300202D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)

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3D SDF for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)

  Mrv2104 03022300202D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=NC=CN=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)

> <INCHI_KEY>
INCSQLZZXBPATR-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O2

> <MOLECULAR_WEIGHT>
153.141

> <EXACT_MASS>
153.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.248563708607259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-aminopyrazine-2-carboxylate

> <JCHEM_LOGP>
0.14275982766666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.52812013434621

> <JCHEM_PKA_STRONGEST_BASIC>
1.7258248906149054

> <JCHEM_POLAR_SURFACE_AREA>
78.1

> <JCHEM_REFRACTIVITY>
38.4114

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-aminopyrazine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)
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PDB for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)
HEADER    PROTEIN                                 02-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAR-23         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)
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SMILES for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)
COC(=O)C1=NC=CN=C1N
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INCHI for NP0333413 (Methyl 3-aminopyrazine-2-carboxylate)
InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
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View in JSmol
Synonyms
ValueSource
3-Aminopyrazine-2-carboxylic acid methyl esterChEBI
3-Aminopyrazinecarboxylic acid methyl esterChEBI
Methyl 3-amino-2-pyrazine carboxylateChEBI
Methyl 3-aminopyrazinecarboxylateChEBI
3-Aminopyrazine-2-carboxylate methyl esterGenerator
3-Aminopyrazinecarboxylate methyl esterGenerator
Methyl 3-amino-2-pyrazine carboxylic acidGenerator
Methyl 3-aminopyrazinecarboxylic acidGenerator
Methyl 3-aminopyrazine-2-carboxylic acidGenerator
Chemical FormulaC6H7N3O2
Average Mass153.1410 Da
Monoisotopic Mass153.05383 Da
IUPAC Namemethyl 3-aminopyrazine-2-carboxylate
Traditional Namemethyl 3-aminopyrazine-2-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=NC=CN=C1N
InChI Identifier
InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
InChI KeyINCSQLZZXBPATR-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-17View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-17View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-17View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-17View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-17View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazine carboxylic acids  
Alternative Parents
Substituents
  • Pyrazine carboxylic acid
    • 

  • Aminopyrazine
    • 

  • Imidolactam
    • 

  • Methyl ester
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.14ChemAxon
pKa (Strongest Acidic)16.53ChemAxon
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.41 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID65527  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72669  
PDB IDNot Available
ChEBI ID145238  
Good Scents IDNot Available
References
General ReferencesNot Available