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Showing NP-Card for 8-Hydroxypurine (NP0091969)

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Record Information
Version2.0
Created at2022-05-11 18:53:27 UTC
Updated at2022-05-11 18:53:27 UTC
NP-MRD IDNP0091969
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Hydroxypurine
Description8-Hydroxypurine, also known as purin-8-ol, belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 8-Hydroxypurine is a strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091969 (8-Hydroxypurine)


  Mrv0541 02241203492D          

 10 11  0  0  0  0            999 V2000
    7.3940   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940  -10.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -9.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650  -10.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -9.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -10.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -9.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0091969 (8-Hydroxypurine)

     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1438    0.5418    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    0.0835   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.1128   -1.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.4106   -1.0769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0403    0.5700   -1.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.0526   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.6198    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.2578    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.8683    0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9572   -0.4504    0.9553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.5410    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -1.3199   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    1.8136   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.5211    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -1.9906    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.5164    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
 10  2  1  0
  9  4  1  0
  1 11  1  0
  4 12  1  6
  6 13  1  0
  8 14  1  0
  9 15  1  6
 10 16  1  0
M  END
Download

3D SDF for NP0091969 (8-Hydroxypurine)


  Mrv0541 02241203492D          

 10 11  0  0  0  0            999 V2000
    7.3940   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940  -10.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -9.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650  -10.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -9.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -10.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -9.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC2N=CN=CC2N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
GIKQOZJNGHZXSN-UHFFFAOYSA-N

> <FORMULA>
C5H6N4O

> <MOLECULAR_WEIGHT>
138.1273

> <EXACT_MASS>
138.054160834

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.073929329529472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydro-4H-purin-8-ol

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.6685207086666665

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.104721089633973

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62182526462898

> <JCHEM_PKA_STRONGEST_BASIC>
3.374058068572998

> <JCHEM_POLAR_SURFACE_AREA>
69.34

> <JCHEM_REFRACTIVITY>
33.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydro-4H-purin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091969 (8-Hydroxypurine)

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PDB for NP0091969 (8-Hydroxypurine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.802 -17.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.802 -19.398   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.468 -17.088   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.468 -20.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.135 -17.858   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.135 -19.398   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      15.267 -17.383   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.172 -18.628   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.267 -19.874   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      17.712 -18.628   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    2    8                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0091969 (8-Hydroxypurine)
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SMILES for NP0091969 (8-Hydroxypurine)
OC1=NC2N=CN=CC2N1
Download
INCHI for NP0091969 (8-Hydroxypurine)
InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)
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View in JSmol
Synonyms
ValueSource
1,7-Dihydro-8H-purin-8-oneHMDB
7,9-Dihydro-8H-purin-8-one (acd/name 4.0)HMDB
Purin-8-olHMDB
Chemical FormulaC5H6N4O
Average Mass138.1273 Da
Monoisotopic Mass138.05416 Da
IUPAC Name5,7-dihydro-4H-purin-8-ol
Traditional Name5,7-dihydro-4H-purin-8-ol
CAS Registry NumberNot Available
SMILES
OC1=NC2N=CN=CC2N1
InChI Identifier
InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)
InChI KeyGIKQOZJNGHZXSN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidazopyrimidines  
Sub ClassPurines and purine derivatives  
Direct ParentPurinones  
Alternative Parents
Substituents
  • Purinone
    • 

  • Hydropyrimidine
    • 

  • 5,6-dihydropyrimidine
    • 

  • Imidazolidinone
    • 

  • Imidazolidine
    • 

  • Urea
    • 

  • Carbonic acid derivative
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP-0.89ALOGPS
logP-0.67ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)3.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.34 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.25 m³·mol⁻¹ChemAxon
Polarizability12.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012182  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028835  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-9017  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481384  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References