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Showing NP-Card for 3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one (NP0311660)

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Record Information
Version2.0
Created at2022-09-11 07:48:04 UTC
Updated at2022-09-11 07:48:04 UTC
NP-MRD IDNP0311660
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one
DescriptionGentianaine belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on Gentianaine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)


  Mrv1652309112209482D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.2753    0.9435   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -0.0394   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -0.6313    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.0131    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -0.7997    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -2.1552    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.2551    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.9423   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    1.8646   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    1.4378   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    2.1937   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.7336    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -2.7935   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0302    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -1.0097    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.3882   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.6303   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  4 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  6 13  1  0
  3 12  1  0
  2  1  1  0
  8 16  1  0
  8 17  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

3D SDF for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)


  Mrv1652309112209482D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0311660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(C=N)C(=O)OCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3,7-8H,1-2H2

> <INCHI_KEY>
WWQPRLOVRQRACU-UHFFFAOYSA-N

> <FORMULA>
C6H7NO3

> <MOLECULAR_WEIGHT>
141.126

> <EXACT_MASS>
141.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.915467935610856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboximidoyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
-3.2771762085145673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2270647339650766

> <JCHEM_PKA_STRONGEST_BASIC>
10.070221527584655

> <JCHEM_POLAR_SURFACE_AREA>
70.38

> <JCHEM_REFRACTIVITY>
45.62600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)

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PDB for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)
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SMILES for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)
OC1=C(C=N)C(=O)OCC1
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INCHI for NP0311660 (3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one)
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3,7-8H,1-2H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H7NO3
Average Mass141.1260 Da
Monoisotopic Mass141.04259 Da
IUPAC Name3-carboximidoyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
Traditional Name3-carboximidoyl-4-hydroxy-5,6-dihydropyran-2-one
CAS Registry NumberNot Available
SMILES
OC1=C(C=N)C(=O)OCC1
InChI Identifier
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3,7-8H,1-2H2
InChI KeyWWQPRLOVRQRACU-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrans  
Sub ClassPyranones and derivatives  
Direct ParentDihydropyranones  
Alternative Parents
Substituents
  • Dihydropyranone
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Primary aldimine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Enol
    • 

  • Carboxylic acid derivative
    • 

  • Aldimine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP-3.3ChemAxon
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)10.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.63 m³·mol⁻¹ChemAxon
Polarizability12.92 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 IDC00001975  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135438604  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]