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Showing NP-Card for 3-ethylcytosine (NP0197247)

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Record Information
Version2.0
Created at2022-09-04 15:28:21 UTC
Updated at2022-09-04 15:28:21 UTC
NP-MRD IDNP0197247
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-ethylcytosine
Description3-Ethylcytosine belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 3-Ethylcytosine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 3-ethylcytosine is found in Trypanosoma brucei. 3-ethylcytosine was first documented in 2010 (PMID: 21048928). Based on a literature review very few articles have been published on 3-ethylcytosine (PMID: 23773213).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0197247 (3-ethylcytosine)


  Mrv1652309042217282D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   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 N   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 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 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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0197247 (3-ethylcytosine)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2577   -0.2159    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.2748   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.4224   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.6858   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.9607   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.5633    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.6726    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -1.7543    0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -1.6192   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -2.6320   -0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.6625    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.1966    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.1073    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -1.1673   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.6230   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    2.3733   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    2.4976    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.4764    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.7803    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
M  END
Download

3D SDF for NP0197247 (3-ethylcytosine)


  Mrv1652309042217282D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   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 N   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 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 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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C(N)=CC=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3

> <INCHI_KEY>
BOJJYWPYGHMXDH-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.158

> <EXACT_MASS>
139.074561922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.70737129203724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1-ethyl-1,2-dihydropyrimidin-2-one

> <JCHEM_LOGP>
-0.5671217713333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22833274151949567

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
47.6601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-1-ethylpyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0197247 (3-ethylcytosine)

Download
PDB for NP0197247 (3-ethylcytosine)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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 NP0197247 (3-ethylcytosine)
Download
SMILES for NP0197247 (3-ethylcytosine)
CCN1C(N)=CC=NC1=O
Download
INCHI for NP0197247 (3-ethylcytosine)
InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H9N3O
Average Mass139.1580 Da
Monoisotopic Mass139.07456 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCN1C(N)=CC=NC1=O
InChI Identifier
InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3
InChI KeyBOJJYWPYGHMXDH-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
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrimidines and pyrimidine derivatives  
Direct ParentPyrimidones  
Alternative Parents
Substituents
  • Pyrimidone
    • 

  • Aminopyrimidine
    • 

  • Hydropyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 ID29368150  
KEGG Compound IDNot Available
BioCyc IDCPD0-1929  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44237396  
PDB IDNot Available
ChEBI ID74029  
Good Scents IDNot Available
References
General References
  1. Li D, Fedeles BI, Shrivastav N, Delaney JC, Yang X, Wong C, Drennan CL, Essigmann JM: Removal of N-alkyl modifications from N(2)-alkylguanine and N(4)-alkylcytosine in DNA by the adaptive response protein AlkB. Chem Res Toxicol. 2013 Aug 19;26(8):1182-7. doi: 10.1021/tx400096m. Epub 2013 Jul  10. [PubMed:23773213  ] 
  2. Li D, Delaney JC, Page CM, Chen AS, Wong C, Drennan CL, Essigmann JM: Repair of DNA Alkylation Damage by the Escherichia coli Adaptive Response Protein AlkB as Studied by ESI-TOF Mass Spectrometry. J Nucleic Acids. 2010 Oct 27;2010:369434. doi: 10.4061/2010/369434. [PubMed:21048928  ] 
  3. LOTUS database [Link]