Np mrd loader

Showing NP-Card for Ireneguanine (NP0353350)

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Record Information
Version2.0
Created at2026-02-20 13:49:41 UTC
Updated at2026-02-20 16:01:15 UTC
NP-MRD IDNP0353350
Natural Product DOIhttps://doi.org/10.57994/7818
Secondary Accession NumbersNone
Natural Product Identification
Common NameIreneguanine
Description Ireneguanine was first documented in 2020 (PMID: 33030894).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353350 (Ireneguanine)


  Mrv2104 03212311022D          

 14 15  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0353350 (Ireneguanine)

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3D SDF for NP0353350 (Ireneguanine)

  Mrv2104 03212311022D          

 14 15  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(Cl)=NC2=C1C(=O)N=C(N)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN5O/c1-12-3-4(10-6(12)8)13(2)7(9)11-5(3)14/h1-2H3,(H2,9,11,14)

> <INCHI_KEY>
LLWLIAVLIJUPQZ-UHFFFAOYSA-N

> <FORMULA>
C7H8ClN5O

> <MOLECULAR_WEIGHT>
213.63

> <EXACT_MASS>
213.0417376

$$$$

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3D-SDF for NP0353350 (Ireneguanine)
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PDB for NP0353350 (Ireneguanine)
HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -2.713  -1.303   0.000  0.00  0.00          Cl+0
HETATM    5  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0353350 (Ireneguanine)
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SMILES for NP0353350 (Ireneguanine)
CN1C(Cl)=NC2=C1C(=O)N=C(N)N2C
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INCHI for NP0353350 (Ireneguanine)
InChI=1S/C7H8ClN5O/c1-12-3-4(10-6(12)8)13(2)7(9)11-5(3)14/h1-2H3,(H2,9,11,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H8ClN5O
Average Mass213.6300 Da
Monoisotopic Mass213.04174 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN1C(Cl)=NC2=C1C(=O)N=C(N)N2C
InChI Identifier
InChI=1S/C7H8ClN5O/c1-12-3-4(10-6(12)8)13(2)7(9)11-5(3)14/h1-2H3,(H2,9,11,14)
InChI KeyLLWLIAVLIJUPQZ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.0, Deuterium oxide, simulated)[email protected]Not AvailableNot Available2026-02-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Deuterium oxide, simulated)[email protected]Not AvailableNot Available2026-02-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Cnemidocarpa irene
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.0c00789
  2. PMID: 33030894