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Showing NP-Card for 2-(3-methoxypyrazin-2-yl)propan-2-ol (NP0234167)

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Record Information
Version2.0
Created at2022-09-06 16:03:08 UTC
Updated at2022-09-06 16:03:09 UTC
NP-MRD IDNP0234167
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3-methoxypyrazin-2-yl)propan-2-ol
Description2-(1-Hydroxy-1-methylethyl)-3-methoxypyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-(3-methoxypyrazin-2-yl)propan-2-ol is found in Chondromyces crocatus. Based on a literature review very few articles have been published on 2-(1-Hydroxy-1-methylethyl)-3-methoxypyrazine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)


  Mrv1652309062218032D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   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
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.0147   -2.1197   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -1.3442   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    0.0188    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.6323    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.9641    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.6938    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.1000    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.7689    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.1317    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.5706   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.8886    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    1.1012    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -2.4291    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -1.4956   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -3.0115   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    2.4078    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.7667    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -1.6134   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    0.0542   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -0.5867   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3666    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.1060    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.8004    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    1.6929   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)


  Mrv1652309062218032D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   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
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=NC=CN=C1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-8(2,11)6-7(12-3)10-5-4-9-6/h4-5,11H,1-3H3

> <INCHI_KEY>
YBXACVMNCAABPZ-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.196

> <EXACT_MASS>
168.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.15470931235292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxypyrazin-2-yl)propan-2-ol

> <JCHEM_LOGP>
0.29033947766666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.494050002634268

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23406362111400159

> <JCHEM_POLAR_SURFACE_AREA>
55.24000000000001

> <JCHEM_REFRACTIVITY>
44.0218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methoxypyrazin-2-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)

Download
PDB for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)
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SMILES for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)
COC1=NC=CN=C1C(C)(C)O
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INCHI for NP0234167 (2-(3-methoxypyrazin-2-yl)propan-2-ol)
InChI=1S/C8H12N2O2/c1-8(2,11)6-7(12-3)10-5-4-9-6/h4-5,11H,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12N2O2
Average Mass168.1960 Da
Monoisotopic Mass168.08988 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=NC=CN=C1C(C)(C)O
InChI Identifier
InChI=1S/C8H12N2O2/c1-8(2,11)6-7(12-3)10-5-4-9-6/h4-5,11H,1-3H3
InChI KeyYBXACVMNCAABPZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chondromyces crocatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentMethoxypyrazines  
Alternative Parents
Substituents
  • Methoxypyrazine
    • 

  • Alkyl aryl ether
    • 

  • Heteroaromatic compound
    • 

  • Tertiary alcohol
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID32686428  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91666000  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]