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Showing NP-Card for 5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid (NP0205529)

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Record Information
Version2.0
Created at2022-09-05 01:27:43 UTC
Updated at2022-09-05 01:27:43 UTC
NP-MRD IDNP0205529
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid
DescriptionCHEMBL1780254 belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid is found in Geotrichum candidum. Based on a literature review very few articles have been published on CHEMBL1780254.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)


  Mrv1652309052203272D          

 15 16  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   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
    1.3556    0.6979    0.0000 C   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
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    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
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
Download

3D MOL for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)

     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0998   -1.5698    1.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.8006    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.0463    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.7232   -0.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8212    0.6801   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.9925   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.2102   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    4.0432   -0.9217 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.9710   -0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.6669    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957   -0.2683    0.6678 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.0911   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.2775    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.1777    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.5990   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.3626    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.1511   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    1.3847    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    1.0016   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -3.0651    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  4  1  0
 12  6  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  5 19  1  0
 14 20  1  0
M  END
Download

3D SDF for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)


  Mrv1652309052203272D          

 15 16  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   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
    1.3556    0.6979    0.0000 C   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
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    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
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1CC2=C(I)N=C(I)N2C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5I2N3O3/c8-4-3-1-2(5(13)14)10-7(15)12(3)6(9)11-4/h2H,1H2,(H,10,15)(H,13,14)

> <INCHI_KEY>
QBFIEHVTLLEHLU-UHFFFAOYSA-N

> <FORMULA>
C7H5I2N3O3

> <MOLECULAR_WEIGHT>
432.944

> <EXACT_MASS>
432.84203

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
27.346225062285075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1,3-diiodo-7H,8H-imidazo[1,5-c]pyrimidine-7-carboxylic acid

> <JCHEM_LOGP>
0.8788214397358647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.356103746019187

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.288572294464025

> <JCHEM_PKA_STRONGEST_BASIC>
2.487578273954232

> <JCHEM_POLAR_SURFACE_AREA>
87.71

> <JCHEM_REFRACTIVITY>
67.10220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,3-diiodo-7H,8H-imidazo[1,5-c]pyrimidine-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)

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PDB for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.198  -0.237   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  I   UNK     0      -0.744   0.132   0.000  0.00  0.00           I+0
HETATM    9  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0      -0.744   5.553   0.000  0.00  0.00           I+0
HETATM   12  N   UNK     0       1.197   3.613   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)
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SMILES for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)
OC(=O)C1CC2=C(I)N=C(I)N2C(O)=N1
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INCHI for NP0205529 (5-hydroxy-1,3-diiodo-7h,8h-imidazo[1,5-c]pyrimidine-7-carboxylic acid)
InChI=1S/C7H5I2N3O3/c8-4-3-1-2(5(13)14)10-7(15)12(3)6(9)11-4/h2H,1H2,(H,10,15)(H,13,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H5I2N3O3
Average Mass432.9440 Da
Monoisotopic Mass432.84203 Da
IUPAC Name5-hydroxy-1,3-diiodo-7H,8H-imidazo[1,5-c]pyrimidine-7-carboxylic acid
Traditional Name5-hydroxy-1,3-diiodo-7H,8H-imidazo[1,5-c]pyrimidine-7-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CC2=C(I)N=C(I)N2C(O)=N1
InChI Identifier
InChI=1S/C7H5I2N3O3/c8-4-3-1-2(5(13)14)10-7(15)12(3)6(9)11-4/h2H,1H2,(H,10,15)(H,13,14)
InChI KeyQBFIEHVTLLEHLU-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
Geotrichum candidumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • Pyrimidone
    • 

  • Aryl halide
    • 

  • Aryl iodide
    • 

  • N-substituted imidazole
    • 

  • Pyrimidine
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Carbonic acid derivative
    • 

  • Urea
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organohalogen compound
    • 

  • Organoiodide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.88ChemAxon
pKa (Strongest Acidic)1.29ChemAxon
pKa (Strongest Basic)2.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.71 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.1 m³·mol⁻¹ChemAxon
Polarizability27.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26337285  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54587588  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]